CID 168968603

Schembl25243352

Structural Information

Molecular Formula
C12H12ClN7O2S
SMILES
CN1C=C(N=C1)S(=O)(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C12H12ClN7O2S/c1-19-6-10(15-7-19)23(21,22)20-11(14)17-12(18-20)16-9-4-2-8(13)3-5-9/h2-7H,1H3,(H3,14,16,17,18)
InChIKey
NHQNEMDAKGVOGP-UHFFFAOYSA-N
Compound name
3-N-(4-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

353.04617 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.05345 178.4
[M+Na]+ 376.03539 191.4
[M-H]- 352.03889 184.5
[M+NH4]+ 371.07999 189.4
[M+K]+ 392.00933 184.9
[M+H-H2O]+ 336.04343 169.6
[M+HCOO]- 398.04437 192.1
[M+CH3COO]- 412.06002 189.5
[M+Na-2H]- 374.02084 180.1
[M]+ 353.04562 183.9
[M]- 353.04672 183.9
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