CID 6880039

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3-methyl-2-thienyl)methylidene]acetohydrazide

Structural Information

Molecular Formula
C22H18BrN5OS2
SMILES
CC1=C(SC=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H18BrN5OS2/c1-15-11-12-30-19(15)13-24-25-20(29)14-31-22-27-26-21(16-7-9-17(23)10-8-16)28(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,29)/b24-13+
InChIKey
XPVYFKVOUXHESF-ZMOGYAJESA-N
Compound name
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.0136 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.02088 192.1
[M+Na]+ 534.00282 196.6
[M+NH4]+ 529.04742 195.8
[M+K]+ 549.97676 194.7
[M-H]- 510.00632 197.5
[M+Na-2H]- 531.98827 199.2
[M]+ 511.01305 193.9
[M]- 511.01415 193.9
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.