CID 263032

4-methylcyclohex-4-ene-1,2-dicarboxylic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
CC1=CCC(C(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
InChIKey
YZPUIHVHPSUCHD-UHFFFAOYSA-N
Compound name
4-methylcyclohex-4-ene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1207
Patents

184.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 137.1
[M+Na]+ 207.062778 143.4
[M-H]- 183.066284 138.0
[M+NH4]+ 202.107383 155.6
[M+K]+ 223.036718 142.1
[M+H-H2O]+ 167.070820 132.3
[M+HCOO]- 229.071761 155.1
[M+CH3COO]- 243.087411 177.5
[M+Na-2H]- 205.048226 138.7
[M]+ 184.07301142 134.4
[M]- 184.07410858 134.4
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