CID 6161995

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

Structural Information

Molecular Formula
C22H21BrN6O3S
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C(\C)/C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H21BrN6O3S/c1-14(2)12-28-21(17-4-8-18(23)9-5-17)26-27-22(28)33-13-20(30)25-24-15(3)16-6-10-19(11-7-16)29(31)32/h4-11H,1,12-13H2,2-3H3,(H,25,30)/b24-15+
InChIKey
VMGPQCULSWEIIQ-BUVRLJJBSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.0579 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.06518 204.6
[M+Na]+ 551.04712 211.1
[M-H]- 527.05062 214.3
[M+NH4]+ 546.09172 211.6
[M+K]+ 567.02106 193.6
[M+H-H2O]+ 511.05516 203.7
[M+HCOO]- 573.05610 219.4
[M+CH3COO]- 587.07175 237.9
[M+Na-2H]- 549.03257 207.0
[M]+ 528.05735 224.2
[M]- 528.05845 224.2
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.