CID 384316

Nsc674000

Structural Information

Molecular Formula
C14H11Cl2N5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)C3=NC=C(C=C3)Cl
InChI
InChI=1S/C14H11Cl2N5O2S2/c1-7-4-12(11(24)5-9(7)16)25(22,23)21-14-18-13(19-20-14)10-3-2-8(15)6-17-10/h2-6,24H,1H3,(H2,18,19,20,21)
InChIKey
CBESXGIJMIPHAO-UHFFFAOYSA-N
Compound name
4-chloro-N-[5-(5-chloropyridin-2-yl)-1H-1,2,4-triazol-3-yl]-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.9731 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.98038 187.9
[M+Na]+ 437.96232 200.4
[M-H]- 413.96582 192.6
[M+NH4]+ 433.00692 196.8
[M+K]+ 453.93626 191.3
[M+H-H2O]+ 397.97036 181.1
[M+HCOO]- 459.97130 188.2
[M+CH3COO]- 473.98695 196.9
[M+Na-2H]- 435.94777 187.6
[M]+ 414.97255 193.1
[M]- 414.97365 193.1
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

No patent data available for this compound.