CID 774388

Cis-hexahydro-n-(4-methoxyphenyl)phthalamic acid

Structural Information

Molecular Formula
C15H19NO4
SMILES
COC1=CC=C(C=C1)NC(=O)[C@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C15H19NO4/c1-20-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(18)19/h6-9,12-13H,2-5H2,1H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1
InChIKey
TWEPEGQCRSXENU-QWHCGFSZSA-N
Compound name
(1R,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1314 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 162.8
[M+Na]+ 300.12062 166.2
[M-H]- 276.12412 167.3
[M+NH4]+ 295.16522 177.2
[M+K]+ 316.09456 164.1
[M+H-H2O]+ 260.12866 155.3
[M+HCOO]- 322.12960 181.3
[M+CH3COO]- 336.14525 198.7
[M+Na-2H]- 298.10607 163.7
[M]+ 277.13085 159.2
[M]- 277.13195 159.2
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.