CID 232890

Nsc30861

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1CCCC(C1C(=O)O)C(=O)O
InChI
InChI=1S/C9H14O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKey
WXYTXCXWNITTLN-UHFFFAOYSA-N
Compound name
3-methylcyclohexane-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1676
Patents

186.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.0
[M+Na]+ 209.078418 144.3
[M-H]- 185.081924 139.5
[M+NH4]+ 204.123023 157.3
[M+K]+ 225.052358 143.1
[M+H-H2O]+ 169.086460 134.2
[M+HCOO]- 231.087401 155.4
[M+CH3COO]- 245.103051 177.9
[M+Na-2H]- 207.063866 139.6
[M]+ 186.08865142 134.8
[M]- 186.08974858 134.8
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