CID 16227733

3-[(butylcarbamoyl)amino]-4-methylbenzoic acid

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CCCCNC(=O)NC1=C(C=CC(=C1)C(=O)O)C
InChI
InChI=1S/C13H18N2O3/c1-3-4-7-14-13(18)15-11-8-10(12(16)17)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKey
UQGJRAVPFGHFSE-UHFFFAOYSA-N
Compound name
3-(butylcarbamoylamino)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 158.2
[M+Na]+ 273.120958 163.6
[M-H]- 249.124464 160.5
[M+NH4]+ 268.165563 174.3
[M+K]+ 289.094898 161.3
[M+H-H2O]+ 233.129000 151.4
[M+HCOO]- 295.129941 181.0
[M+CH3COO]- 309.145591 198.1
[M+Na-2H]- 271.106406 160.4
[M]+ 250.13119142 158.4
[M]- 250.13228858 158.4
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.