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 192.7
[M+Na]+ 534.00282 206.6
[M-H]- 510.00632 207.0
[M+NH4]+ 529.04742 205.0
[M+K]+ 549.97676 191.8
[M+H-H2O]+ 494.01086 191.2
[M+HCOO]- 556.01180 208.2
[M+CH3COO]- 570.02745 205.2
[M+Na-2H]- 531.98827 194.2
[M]+ 511.01305 217.1
[M]- 511.01415 217.1
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.