CID 10262831

152628-03-0

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CCCC1=NC2=C(N1)C=C(C=C2C)C(=O)O

InChI

InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

XWAJTVCEILFDGU-UHFFFAOYSA-N

Compound name

7-methyl-2-propyl-3H-benzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 170
Patents: 218.10553 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

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]+	219.11281	148.2
[M+Na]+	241.09475	158.6
[M-H]-	217.09825	148.4
[M+NH4]+	236.13935	166.2
[M+K]+	257.06869	154.1
[M+H-H2O]+	201.10279	141.8
[M+HCOO]-	263.10373	167.9
[M+CH3COO]-	277.11938	185.3
[M+Na-2H]-	239.08020	152.1
[M]+	218.10498	150.3
[M]-	218.10608	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe