CID 11524575

N-(4-pyrazol-1-ylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C21H21N7OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=C(C=C3)N4C=CC=N4)C
InChI
InChI=1S/C21H21N7OS/c1-14-11-15(2)20(16(3)12-14)28-21(24-25-26-28)30-13-19(29)23-17-5-7-18(8-6-17)27-10-4-9-22-27/h4-12H,13H2,1-3H3,(H,23,29)
InChIKey
WFSHVYVHZFIBGM-UHFFFAOYSA-N
Compound name
N-(4-pyrazol-1-ylphenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.15283 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16011 198.8
[M+Na]+ 442.14205 210.3
[M-H]- 418.14555 206.8
[M+NH4]+ 437.18665 205.4
[M+K]+ 458.11599 202.3
[M+H-H2O]+ 402.15009 188.0
[M+HCOO]- 464.15103 214.3
[M+CH3COO]- 478.16668 208.1
[M+Na-2H]- 440.12750 196.4
[M]+ 419.15228 204.9
[M]- 419.15338 204.9
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.