CID 21559085

1-methylcyclohexane-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1(CCCC(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H14O4/c1-9(8(12)13)4-2-3-6(5-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKey
VGMTUHUUJVRBPS-UHFFFAOYSA-N
Compound name
1-methylcyclohexane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

186.0892 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 139.6
[M+Na]+ 209.07842 144.8
[M-H]- 185.08192 140.0
[M+NH4]+ 204.12302 159.6
[M+K]+ 225.05236 144.0
[M+H-H2O]+ 169.08646 135.6
[M+HCOO]- 231.08740 156.0
[M+CH3COO]- 245.10305 176.2
[M+Na-2H]- 207.06387 142.1
[M]+ 186.08865 135.3
[M]- 186.08975 135.3
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

patents stripe