CID 3047921

As-triazine-6-carboxylic acid, 3-sulfeno-

Structural Information

Molecular Formula
C4H3N3O3S
SMILES
C1=C(N=NC(=N1)SO)C(=O)O
InChI
InChI=1S/C4H3N3O3S/c8-3(9)2-1-5-4(11-10)7-6-2/h1,10H,(H,8,9)
InChIKey
IRYGBLHPXFXUMA-UHFFFAOYSA-N
Compound name
3-hydroxysulfanyl-1,2,4-triazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.98952 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.99680 130.5
[M+Na]+ 195.97874 140.2
[M-H]- 171.98224 128.3
[M+NH4]+ 191.02334 145.9
[M+K]+ 211.95268 137.4
[M+H-H2O]+ 155.98678 123.8
[M+HCOO]- 217.98772 144.4
[M+CH3COO]- 232.00337 170.6
[M+Na-2H]- 193.96419 135.1
[M]+ 172.98897 131.8
[M]- 172.99007 131.8
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

No patent data available for this compound.