CID 3035357

32444-84-1

Structural Information

Molecular Formula
C14H18N4OS
SMILES
CCCCCC1=NNC(=S)N1NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H18N4OS/c1-2-3-5-10-12-15-16-14(20)18(12)17-13(19)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,16,20)(H,17,19)
InChIKey
JQLZOHRJJZBEPN-UHFFFAOYSA-N
Compound name
N-(3-pentyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12740 166.8
[M+Na]+ 313.10934 174.9
[M-H]- 289.11284 168.7
[M+NH4]+ 308.15394 180.0
[M+K]+ 329.08328 168.6
[M+H-H2O]+ 273.11738 158.2
[M+HCOO]- 335.11832 182.2
[M+CH3COO]- 349.13397 199.0
[M+Na-2H]- 311.09479 166.8
[M]+ 290.11957 168.1
[M]- 290.12067 168.1
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

patents stripe