CID 397049

Nsc704331

Structural Information

Molecular Formula
C17H17Cl2N5O3S2
SMILES
CC1CN=C(NN1)NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)Cl)Cl)S
InChI
InChI=1S/C17H17Cl2N5O3S2/c1-9-8-20-17(23-22-9)24-29(26,27)15-6-12(13(19)7-14(15)28)16(25)21-11-4-2-10(18)3-5-11/h2-7,9,22,28H,8H2,1H3,(H,21,25)(H2,20,23,24)
InChIKey
IVNJTJFXTZTKIP-UHFFFAOYSA-N
Compound name
2-chloro-N-(4-chlorophenyl)-5-[(6-methyl-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfamoyl]-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.01498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.02226 196.5
[M+Na]+ 496.00420 203.6
[M-H]- 472.00770 199.2
[M+NH4]+ 491.04880 200.9
[M+K]+ 511.97814 194.0
[M+H-H2O]+ 456.01224 189.8
[M+HCOO]- 518.01318 192.6
[M+CH3COO]- 532.02883 226.7
[M+Na-2H]- 493.98965 197.4
[M]+ 473.01443 196.9
[M]- 473.01553 196.9
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

No patent data available for this compound.