CID 23423023

Rac-(1r,2r)-2-cyanocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
C1CC[C@H]([C@@H](C1)C#N)C(=O)O
InChI
InChI=1S/C8H11NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h6-7H,1-4H2,(H,10,11)/t6-,7+/m0/s1
InChIKey
RTGNUEPVEHANTN-NKWVEPMBSA-N
Compound name
cis-(1R,2R)-2-cyanocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.07898 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 132.0
[M+Na]+ 176.06820 139.8
[M-H]- 152.07170 134.0
[M+NH4]+ 171.11280 150.3
[M+K]+ 192.04214 137.5
[M+H-H2O]+ 136.07624 120.8
[M+HCOO]- 198.07718 147.8
[M+CH3COO]- 212.09283 186.2
[M+Na-2H]- 174.05365 135.5
[M]+ 153.07843 122.9
[M]- 153.07953 122.9
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.