Nicotinic acid (C6H5NO2)

Structural Information

Molecular Formula

C₆H₅NO₂

SMILES

C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

InChIKey

PVNIIMVLHYAWGP-UHFFFAOYSA-N

Compound name

pyridine-3-carboxylic acid

Related CIDs

CID 937
CID 938
CID 16098
CID 23472
CID 27884
CID 27903
CID 71558
CID 71571
CID 82583
CID 119797
CID 119798
CID 192402
CID 644263
CID 9909912
CID 12198448
CID 23668574
CID 23686395
CID 23687810
CID 45040022
CID 66766936
CID 117629482

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	124.039306	120.4
[M+Na]+	146.021248	128.7
[M-H]-	122.024754	121.7
[M+NH4]+	141.065853	140.5
[M+K]+	161.995188	127.4
[M+H-H2O]+	106.029290	114.6
[M+HCOO]-	168.030231	142.9
[M+CH3COO]-	182.045881	166.2
[M+Na-2H]-	144.006696	128.6
[M]+	123.03148142	119.4
[M]-	123.03257858	119.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

124.039306

120.4

[M+Na]+

146.021248

128.7

[M-H]-

122.024754

121.7

[M+NH4]+

141.065853

140.5

[M+K]+

161.995188

127.4

[M+H-H2O]+

106.029290

114.6

[M+HCOO]-

168.030231

142.9

[M+CH3COO]-

182.045881

166.2

[M+Na-2H]-

144.006696

128.6

[M]+

123.03148142

119.4

[M]-

123.03257858

119.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nicotinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe