CID 4200293

330838-60-3

Structural Information

Molecular Formula
C22H19BrN6O2S
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N=NC2=C(NC3=CC=CC=C32)O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H19BrN6O2S/c1-13(2)11-29-20(14-7-9-15(23)10-8-14)27-28-22(29)32-12-18(30)25-26-19-16-5-3-4-6-17(16)24-21(19)31/h3-10,24,31H,1,11-12H2,2H3
InChIKey
DQLMBSFJXDZLGU-UHFFFAOYSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.04736 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.05464 201.1
[M+Na]+ 533.03658 213.2
[M-H]- 509.04008 211.2
[M+NH4]+ 528.08118 211.6
[M+K]+ 549.01052 199.3
[M+H-H2O]+ 493.04462 198.7
[M+HCOO]- 555.04556 216.2
[M+CH3COO]- 569.06121 212.0
[M+Na-2H]- 531.02203 201.9
[M]+ 510.04681 225.0
[M]- 510.04791 225.0
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.