CID 71721946

1451042-18-4

Structural Information

Molecular Formula
C21H19N5OS
SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C3=CN(N=N3)CCC4=CSC=C4
InChI
InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
InChIKey
LBLSLSOENGWIHL-UHFFFAOYSA-N
Compound name
N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

23
Patents

389.13104 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13832 188.9
[M+Na]+ 412.12026 197.7
[M-H]- 388.12376 199.3
[M+NH4]+ 407.16486 199.6
[M+K]+ 428.09420 190.5
[M+H-H2O]+ 372.12830 179.0
[M+HCOO]- 434.12924 209.0
[M+CH3COO]- 448.14489 199.1
[M+Na-2H]- 410.10571 188.5
[M]+ 389.13049 191.6
[M]- 389.13159 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe