CID 16428141

4-{[(e)-(5-bromo-2-thienyl)methylidene]amino}-5-(3-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C14H11BrN4S2
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(S3)Br
InChI
InChI=1S/C14H11BrN4S2/c1-9-3-2-4-10(7-9)13-17-18-14(20)19(13)16-8-11-5-6-12(15)21-11/h2-8H,1H3,(H,18,20)/b16-8+
InChIKey
NRPCXYMWKGPRDV-LZYBPNLTSA-N
Compound name
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.96085 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.96813 159.1
[M+Na]+ 400.95007 176.8
[M-H]- 376.95357 170.3
[M+NH4]+ 395.99467 177.0
[M+K]+ 416.92401 161.6
[M+H-H2O]+ 360.95811 159.5
[M+HCOO]- 422.95905 174.3
[M+CH3COO]- 436.97470 174.5
[M+Na-2H]- 398.93552 160.9
[M]+ 377.96030 182.0
[M]- 377.96140 182.0
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.