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

7
Patents

156.04225 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.049526 130.1
[M+Na]+ 179.031468 136.6
[M-H]- 155.034974 131.6
[M+NH4]+ 174.076073 143.2
[M+K]+ 195.005408 138.9
[M+H-H2O]+ 139.039510 120.3
[M+HCOO]- 201.040451 149.4
[M+CH3COO]- 215.056101 176.6
[M+Na-2H]- 177.016916 132.2
[M]+ 156.04170142 138.8
[M]- 156.04279858 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