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 161.7
[M+Na]+ 304.07110 172.6
[M+NH4]+ 299.11570 169.1
[M+K]+ 320.04504 166.8
[M-H]- 280.07460 164.7
[M+Na-2H]- 302.05655 167.2
[M]+ 281.08133 164.1
[M]- 281.08243 164.1
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.