CID 46861530

Ml300

Structural Information

Molecular Formula
C23H21N5O2S
SMILES
C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)
InChIKey
OCKMJWOFMCSMEX-UHFFFAOYSA-N
Compound name
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

223
Patents

431.1416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.148876 195.9
[M+Na]+ 454.130818 204.2
[M-H]- 430.134324 207.8
[M+NH4]+ 449.175423 201.8
[M+K]+ 470.104758 197.8
[M+H-H2O]+ 414.138860 187.5
[M+HCOO]- 476.139801 214.9
[M+CH3COO]- 490.155451 205.1
[M+Na-2H]- 452.116266 196.0
[M]+ 431.14105142 202.9
[M]- 431.14214858 202.9
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.