CID 95677

Benzylidenemalonic acid

Structural Information

Molecular Formula
C10H8O4
SMILES
C1=CC=C(C=C1)C=C(C(=O)O)C(=O)O
InChI
InChI=1S/C10H8O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
InChIKey
KXTAOXNYQGASTA-UHFFFAOYSA-N
Compound name
2-benzylidenepropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10743
Patents

192.04225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04953 139.0
[M+Na]+ 215.03147 145.1
[M-H]- 191.03497 139.8
[M+NH4]+ 210.07607 156.5
[M+K]+ 231.00541 142.9
[M+H-H2O]+ 175.03951 133.5
[M+HCOO]- 237.04045 158.7
[M+CH3COO]- 251.05610 176.7
[M+Na-2H]- 213.01692 142.0
[M]+ 192.04170 137.1
[M]- 192.04280 137.1
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