CID 3032959

Brn 0949140

Structural Information

Molecular Formula
C20H21N7O2S
SMILES
COC1=CC=CC=C1N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C20H21N7O2S/c1-29-16-9-5-4-8-15(16)27-18(25-26-20(27)30-12-19(28)24-21)11-10-17-22-13-6-2-3-7-14(13)23-17/h2-9H,10-12,21H2,1H3,(H,22,23)(H,24,28)
InChIKey
DHZBYYRXTYNFRK-UHFFFAOYSA-N
Compound name
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.14774 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15502 194.5
[M+Na]+ 446.13696 203.8
[M-H]- 422.14046 199.3
[M+NH4]+ 441.18156 202.0
[M+K]+ 462.11090 196.5
[M+H-H2O]+ 406.14500 185.1
[M+HCOO]- 468.14594 209.6
[M+CH3COO]- 482.16159 203.0
[M+Na-2H]- 444.12241 194.9
[M]+ 423.14719 199.2
[M]- 423.14829 199.2
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.