CID 205079

Itf 206

Structural Information

Molecular Formula
C18H19NO4
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H19NO4/c1-2-3-12-23-18(22)13-8-10-14(11-9-13)19-16-7-5-4-6-15(16)17(20)21/h4-11,19H,2-3,12H2,1H3,(H,20,21)
InChIKey
MYVYRCJIALKKDS-UHFFFAOYSA-N
Compound name
2-(4-butoxycarbonylanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1314 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 173.1
[M+Na]+ 336.12062 178.1
[M-H]- 312.12412 178.2
[M+NH4]+ 331.16522 186.2
[M+K]+ 352.09456 174.8
[M+H-H2O]+ 296.12866 164.8
[M+HCOO]- 358.12960 194.8
[M+CH3COO]- 372.14525 206.6
[M+Na-2H]- 334.10607 175.2
[M]+ 313.13085 174.7
[M]- 313.13195 174.7
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.