CID 281489

4-cyclohexene-1,2-diacetic acid

Structural Information

Molecular Formula
C10H14O4
SMILES
C1C=CCC(C1CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H14O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-2,7-8H,3-6H2,(H,11,12)(H,13,14)
InChIKey
RCTJDCIDPNXVLD-UHFFFAOYSA-N
Compound name
2-[6-(carboxymethyl)cyclohex-3-en-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

198.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 142.7
[M+Na]+ 221.07842 147.6
[M-H]- 197.08192 143.0
[M+NH4]+ 216.12302 160.2
[M+K]+ 237.05236 145.9
[M+H-H2O]+ 181.08646 137.3
[M+HCOO]- 243.08740 160.3
[M+CH3COO]- 257.10305 179.3
[M+Na-2H]- 219.06387 144.3
[M]+ 198.08865 139.8
[M]- 198.08975 139.8
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

No patent data available for this compound.