CID 9543075

(z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate

Structural Information

Molecular Formula
C10H8O7S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)/C=C\C(=O)C(=O)O)O
InChI
InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/b3-1-
InChIKey
ZRICKMGOUHGYSD-IWQZZHSRSA-N
Compound name
(Z)-4-(2-hydroxy-5-sulfophenyl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

271.99908 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.00636 153.0
[M+Na]+ 294.98830 160.3
[M-H]- 270.99180 152.9
[M+NH4]+ 290.03290 167.1
[M+K]+ 310.96224 156.8
[M+H-H2O]+ 254.99634 147.7
[M+HCOO]- 316.99728 166.0
[M+CH3COO]- 331.01293 185.4
[M+Na-2H]- 292.97375 154.2
[M]+ 271.99853 155.2
[M]- 271.99963 155.2
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