CID 9645401

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

Structural Information

Molecular Formula
C20H20BrN5OS2
SMILES
CC1=C(SC=C1)/C=N/NC(=O)CSC2=NN=C(N2CC(=C)C)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H20BrN5OS2/c1-13(2)11-26-19(15-4-6-16(21)7-5-15)24-25-20(26)29-12-18(27)23-22-10-17-14(3)8-9-28-17/h4-10H,1,11-12H2,2-3H3,(H,23,27)/b22-10+
InChIKey
VCEUMMQYCRYSFC-LSHDLFTRSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-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

489.02927 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.03655 189.4
[M+Na]+ 512.01849 202.6
[M-H]- 488.02199 200.6
[M+NH4]+ 507.06309 202.6
[M+K]+ 527.99243 187.7
[M+H-H2O]+ 472.02653 187.7
[M+HCOO]- 534.02747 203.0
[M+CH3COO]- 548.04312 234.0
[M+Na-2H]- 510.00394 188.6
[M]+ 489.02872 214.2
[M]- 489.02982 214.2
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.