CID 38126

Brn 0947205

Structural Information

Molecular Formula
C20H21N7OS
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C20H21N7OS/c1-13-5-4-6-14(11-13)27-18(25-26-20(27)29-12-19(28)24-21)10-9-17-22-15-7-2-3-8-16(15)23-17/h2-8,11H,9-10,12,21H2,1H3,(H,22,23)(H,24,28)
InChIKey
CRLSRNPNZOHWMG-UHFFFAOYSA-N
Compound name
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.15283 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16011 192.4
[M+Na]+ 430.14205 202.1
[M-H]- 406.14555 197.2
[M+NH4]+ 425.18665 200.7
[M+K]+ 446.11599 194.0
[M+H-H2O]+ 390.15009 183.0
[M+HCOO]- 452.15103 207.3
[M+CH3COO]- 466.16668 201.1
[M+Na-2H]- 428.12750 192.4
[M]+ 407.15228 195.9
[M]- 407.15338 195.9
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.