CID 1572720

107072-33-3

Structural Information

Molecular Formula
C8H9N2O3S2
SMILES
CC1=CC(=[N+]2C=C(SC2=N1)S(=O)(=O)O)C
InChI
InChI=1S/C8H8N2O3S2/c1-5-3-6(2)10-4-7(15(11,12)13)14-8(10)9-5/h3-4H,1-2H3/p+1
InChIKey
FTLZPOWQWHQRLH-UHFFFAOYSA-O
Compound name
5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

245.00546 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01274 146.5
[M+Na]+ 267.99468 159.5
[M-H]- 243.99818 149.0
[M+NH4]+ 263.03928 164.7
[M+K]+ 283.96862 149.3
[M+H-H2O]+ 228.00272 144.5
[M+HCOO]- 290.00366 157.9
[M+CH3COO]- 304.01931 178.3
[M+Na-2H]- 265.98013 152.8
[M]+ 245.00491 151.1
[M]- 245.00601 151.1
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