CID 16773581

3-[(2,2-dimethylpropanoyl)amino]-4-methylbenzoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C)(C)C
InChI
InChI=1S/C13H17NO3/c1-8-5-6-9(11(15)16)7-10(8)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey
XTJFPDDBFZQSKY-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylpropanoylamino)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 152.9
[M+Na]+ 258.11007 159.6
[M-H]- 234.11357 155.6
[M+NH4]+ 253.15467 170.1
[M+K]+ 274.08401 157.9
[M+H-H2O]+ 218.11811 147.4
[M+HCOO]- 280.11905 173.2
[M+CH3COO]- 294.13470 193.2
[M+Na-2H]- 256.09552 155.8
[M]+ 235.12030 153.4
[M]- 235.12140 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.