CID 4799718

2-{[(propan-2-yl)carbamoyl]amino}benzoic acid

Structural Information

Molecular Formula
C11H14N2O3
SMILES
CC(C)NC(=O)NC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C11H14N2O3/c1-7(2)12-11(16)13-9-6-4-3-5-8(9)10(14)15/h3-7H,1-2H3,(H,14,15)(H2,12,13,16)
InChIKey
LEBQZCAMYFCNFJ-UHFFFAOYSA-N
Compound name
2-(propan-2-ylcarbamoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

222.10045 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.10773 149.7
[M+Na]+ 245.08967 154.8
[M-H]- 221.09317 152.0
[M+NH4]+ 240.13427 166.5
[M+K]+ 261.06361 153.4
[M+H-H2O]+ 205.09771 143.1
[M+HCOO]- 267.09865 172.2
[M+CH3COO]- 281.11430 191.8
[M+Na-2H]- 243.07512 152.4
[M]+ 222.09990 148.1
[M]- 222.10100 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe