CID 397047

Nsc704329

Structural Information

Molecular Formula
C12H15ClN4O4S2
SMILES
CC1CN=C(NN1)NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)OC)Cl)S
InChI
InChI=1S/C12H15ClN4O4S2/c1-6-5-14-12(16-15-6)17-23(19,20)10-3-7(11(18)21-2)8(13)4-9(10)22/h3-4,6,15,22H,5H2,1-2H3,(H2,14,16,17)
InChIKey
NBHVMNLGAWTPCQ-UHFFFAOYSA-N
Compound name
methyl 2-chloro-5-[(6-methyl-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfamoyl]-4-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.02234 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.02962 178.0
[M+Na]+ 401.01156 185.6
[M-H]- 377.01506 178.1
[M+NH4]+ 396.05616 186.0
[M+K]+ 416.98550 178.0
[M+H-H2O]+ 361.01960 171.7
[M+HCOO]- 423.02054 178.0
[M+CH3COO]- 437.03619 207.9
[M+Na-2H]- 398.99701 178.2
[M]+ 378.02179 179.2
[M]- 378.02289 179.2
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

No patent data available for this compound.