CID 43452670

4-(tert-butylcarbamoyl)benzoic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(C)(C)NC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-4-6-9(7-5-8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKey
RRMLWCYLXRTPCH-UHFFFAOYSA-N
Compound name
4-(tert-butylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

221.1052 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.0
[M+Na]+ 244.09442 155.3
[M-H]- 220.09792 151.5
[M+NH4]+ 239.13902 166.5
[M+K]+ 260.06836 153.7
[M+H-H2O]+ 204.10246 143.5
[M+HCOO]- 266.10340 169.7
[M+CH3COO]- 280.11905 188.9
[M+Na-2H]- 242.07987 153.1
[M]+ 221.10465 148.8
[M]- 221.10575 148.8
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