CID 3019601

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

Structural Information

Molecular Formula
C9H12O4
SMILES
CC1(CC=CCC1C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKey
IIOYAXLMGNWCQN-UHFFFAOYSA-N
Compound name
1-methylcyclohex-4-ene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

184.07356 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 137.7
[M+Na]+ 207.062778 144.0
[M-H]- 183.066284 138.6
[M+NH4]+ 202.107383 157.9
[M+K]+ 223.036718 142.9
[M+H-H2O]+ 167.070820 133.7
[M+HCOO]- 229.071761 155.6
[M+CH3COO]- 243.087411 175.8
[M+Na-2H]- 205.048226 141.2
[M]+ 184.07301142 134.9
[M]- 184.07410858 134.9
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