CID 831262

2-(3-methylbutanamido)benzoic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(C)CC(=O)NC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H15NO3/c1-8(2)7-11(14)13-10-6-4-3-5-9(10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
DTQUMXBRQRHDIL-UHFFFAOYSA-N
Compound name
2-(3-methylbutanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

221.1052 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.9
[M+Na]+ 244.09442 155.4
[M-H]- 220.09792 152.1
[M+NH4]+ 239.13902 167.1
[M+K]+ 260.06836 153.7
[M+H-H2O]+ 204.10246 143.7
[M+HCOO]- 266.10340 171.0
[M+CH3COO]- 280.11905 190.2
[M+Na-2H]- 242.07987 151.8
[M]+ 221.10465 149.5
[M]- 221.10575 149.5
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

patents stripe