CID 9644387

330838-54-5

Structural Information

Molecular Formula
C23H21Br2N5OS
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C(=C/C2=CC=CC=C2)/Br)C3=CC=C(C=C3)Br
InChI
InChI=1S/C23H21Br2N5OS/c1-16(2)14-30-22(18-8-10-19(24)11-9-18)28-29-23(30)32-15-21(31)27-26-13-20(25)12-17-6-4-3-5-7-17/h3-13H,1,14-15H2,2H3,(H,27,31)/b20-12-,26-13+
InChIKey
VBYWLSGXPFACQK-ZFSVJGGASA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.98334 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.99062 187.7
[M+Na]+ 595.97256 195.7
[M-H]- 571.97606 196.9
[M+NH4]+ 591.01716 196.8
[M+K]+ 611.94650 177.8
[M+H-H2O]+ 555.98060 192.8
[M+HCOO]- 617.98154 198.2
[M+CH3COO]- 631.99719 244.5
[M+Na-2H]- 593.95801 188.9
[M]+ 572.98279 223.5
[M]- 572.98389 223.5
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.