CID 168968646

Schembl25245285

Structural Information

Molecular Formula
C15H14Cl2N6O2S
SMILES
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)N2C(=NC(=N2)NC3=CN=C(C=C3)Cl)N
InChI
InChI=1S/C15H14Cl2N6O2S/c1-8-6-12(9(2)5-11(8)16)26(24,25)23-14(18)21-15(22-23)20-10-3-4-13(17)19-7-10/h3-7H,1-2H3,(H3,18,20,21,22)
InChIKey
OFHIUMGJEOMHKY-UHFFFAOYSA-N
Compound name
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-N-(6-chloro-3-pyridinyl)-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

412.0276 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.03488 193.7
[M+Na]+ 435.01682 206.0
[M-H]- 411.02032 199.3
[M+NH4]+ 430.06142 202.4
[M+K]+ 450.99076 197.9
[M+H-H2O]+ 395.02486 184.9
[M+HCOO]- 457.02580 200.1
[M+CH3COO]- 471.04145 203.0
[M+Na-2H]- 433.00227 193.7
[M]+ 412.02705 199.2
[M]- 412.02815 199.2
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

patents stripe