CID 21037

4924-54-3

Structural Information

Molecular Formula
C7H8O4
SMILES
CC1=C(C(C1)C(=O)O)C(=O)O
InChI
InChI=1S/C7H8O4/c1-3-2-4(6(8)9)5(3)7(10)11/h4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKey
RCIQMZDMRSJPME-UHFFFAOYSA-N
Compound name
3-methylcyclobut-2-ene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

156.04225 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 130.1
[M+Na]+ 179.03147 136.6
[M-H]- 155.03497 131.6
[M+NH4]+ 174.07607 143.2
[M+K]+ 195.00541 138.9
[M+H-H2O]+ 139.03951 120.3
[M+HCOO]- 201.04045 149.4
[M+CH3COO]- 215.05610 176.6
[M+Na-2H]- 177.01692 132.2
[M]+ 156.04170 138.8
[M]- 156.04280 138.8
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

patents stripe