CID 378478

Nsc661078

Structural Information

Molecular Formula
C10H12ClN5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN(C(=N2)N)C
InChI
InChI=1S/C10H12ClN5O2S2/c1-5-3-8(7(19)4-6(5)11)20(17,18)15-10-13-9(12)16(2)14-10/h3-4,19H,1-2H3,(H3,12,13,14,15)
InChIKey
ZSQPQYIRXMQNMO-UHFFFAOYSA-N
Compound name
N-(5-amino-1-methyl-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.0121 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.01938 172.1
[M+Na]+ 356.00132 184.3
[M-H]- 332.00482 176.2
[M+NH4]+ 351.04592 185.4
[M+K]+ 371.97526 177.0
[M+H-H2O]+ 316.00936 165.8
[M+HCOO]- 378.01030 179.8
[M+CH3COO]- 392.02595 208.1
[M+Na-2H]- 353.98677 171.8
[M]+ 333.01155 177.0
[M]- 333.01265 177.0
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.