CID 786078

Cis-n-(2-chlorophenyl)hexahydrophthalamic acid

Structural Information

Molecular Formula
C14H16ClNO3
SMILES
C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC=CC=C2Cl)C(=O)O
InChI
InChI=1S/C14H16ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/t9-,10+/m1/s1
InChIKey
GWTZBHJKEUEFMK-ZJUUUORDSA-N
Compound name
(1S,2R)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.08188 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08916 161.8
[M+Na]+ 304.07110 166.7
[M-H]- 280.07460 166.4
[M+NH4]+ 299.11570 177.2
[M+K]+ 320.04504 162.2
[M+H-H2O]+ 264.07914 155.7
[M+HCOO]- 326.08008 176.0
[M+CH3COO]- 340.09573 197.2
[M+Na-2H]- 302.05655 162.7
[M]+ 281.08133 158.8
[M]- 281.08243 158.8
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

No patent data available for this compound.