CID 6928783

Rac-(1r,2s)-2-carbamoylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H13NO3
SMILES
C1CC[C@H]([C@H](C1)C(=O)N)C(=O)O
InChI
InChI=1S/C8H13NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)/t5-,6+/m0/s1
InChIKey
LNNRRNLGMOUZCT-NTSWFWBYSA-N
Compound name
(1R,2S)-2-carbamoylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

171.08954 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 136.6
[M+Na]+ 194.07876 140.9
[M-H]- 170.08226 137.7
[M+NH4]+ 189.12336 155.2
[M+K]+ 210.05270 139.9
[M+H-H2O]+ 154.08680 131.2
[M+HCOO]- 216.08774 155.0
[M+CH3COO]- 230.10339 178.4
[M+Na-2H]- 192.06421 137.9
[M]+ 171.08899 130.2
[M]- 171.09009 130.2
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