CID 54174991

Hept-2-enedioic acid

Structural Information

Molecular Formula
C7H10O4
SMILES
C(CC=CC(=O)O)CC(=O)O
InChI
InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)
InChIKey
OXQWBLJQOBXJPM-UHFFFAOYSA-N
Compound name
hept-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

442
Patents

158.0579 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 132.8
[M+Na]+ 181.04712 139.1
[M-H]- 157.05062 130.2
[M+NH4]+ 176.09172 152.1
[M+K]+ 197.02106 137.8
[M+H-H2O]+ 141.05516 128.3
[M+HCOO]- 203.05610 152.8
[M+CH3COO]- 217.07175 171.2
[M+Na-2H]- 179.03257 135.8
[M]+ 158.05735 132.9
[M]- 158.05845 132.9
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