CID 172054062

1-(4-bromo-3-methyl-phenyl)sulfonyl-n3-(2,4-dimethylphenyl)-1,2,4-triazole-3,5-diamine

Structural Information

Molecular Formula
C17H18BrN5O2S
SMILES
CC1=CC(=C(C=C1)NC2=NN(C(=N2)N)S(=O)(=O)C3=CC(=C(C=C3)Br)C)C
InChI
InChI=1S/C17H18BrN5O2S/c1-10-4-7-15(12(3)8-10)20-17-21-16(19)23(22-17)26(24,25)13-5-6-14(18)11(2)9-13/h4-9H,1-3H3,(H3,19,20,21,22)
InChIKey
SFXJKIDPLJPILF-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-methylphenyl)sulfonyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.03647 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.04375 183.9
[M+Na]+ 458.02569 197.4
[M-H]- 434.02919 193.6
[M+NH4]+ 453.07029 195.9
[M+K]+ 473.99963 182.9
[M+H-H2O]+ 418.03373 181.3
[M+HCOO]- 480.03467 199.0
[M+CH3COO]- 494.05032 225.6
[M+Na-2H]- 456.01114 186.5
[M]+ 435.03592 205.3
[M]- 435.03702 205.3
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.