CID 888023

Vu 0155041

Structural Information

Molecular Formula
C14H15Cl2NO3
SMILES
C1CC[C@H]([C@H](C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKey
VSMUYYFJVFSVCA-NWDGAFQWSA-N
Compound name
(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

34
Patents

315.0429 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05018 167.0
[M+Na]+ 338.03212 173.2
[M-H]- 314.03562 171.3
[M+NH4]+ 333.07672 181.8
[M+K]+ 354.00606 167.5
[M+H-H2O]+ 298.04016 162.0
[M+HCOO]- 360.04110 176.2
[M+CH3COO]- 374.05675 202.9
[M+Na-2H]- 336.01757 166.6
[M]+ 315.04235 165.8
[M]- 315.04345 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe