CID 5475071

3-sulfoacrylic acid

Structural Information

Molecular Formula
C3H4O5S
SMILES
C(=C/S(=O)(=O)O)\C(=O)O
InChI
InChI=1S/C3H4O5S/c4-3(5)1-2-9(6,7)8/h1-2H,(H,4,5)(H,6,7,8)/b2-1+
InChIKey
UJTXYFXSCAQCRB-OWOJBTEDSA-N
Compound name
(E)-3-sulfoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

151.97795 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.98523 125.2
[M+Na]+ 174.96717 133.4
[M-H]- 150.97067 123.3
[M+NH4]+ 170.01177 145.0
[M+K]+ 190.94111 131.6
[M+H-H2O]+ 134.97521 121.3
[M+HCOO]- 196.97615 140.7
[M+CH3COO]- 210.99180 163.8
[M+Na-2H]- 172.95262 129.0
[M]+ 151.97740 126.7
[M]- 151.97850 126.7
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