CID 168968605

Schembl25247508

Structural Information

Molecular Formula
C15H13Cl2N5O3S
SMILES
COC1=C(C=C(C=C1)Cl)S(=O)(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C15H13Cl2N5O3S/c1-25-12-7-4-10(17)8-13(12)26(23,24)22-14(18)20-15(21-22)19-11-5-2-9(16)3-6-11/h2-8H,1H3,(H3,18,19,20,21)
InChIKey
WVKFAOQBBKPFOW-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-N-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

413.01163 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.01891 191.1
[M+Na]+ 436.00085 202.4
[M-H]- 412.00435 197.8
[M+NH4]+ 431.04545 200.8
[M+K]+ 451.97479 195.2
[M+H-H2O]+ 396.00889 182.8
[M+HCOO]- 458.00983 199.2
[M+CH3COO]- 472.02548 220.8
[M+Na-2H]- 433.98630 192.3
[M]+ 413.01108 197.4
[M]- 413.01218 197.4
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