CID 6449596

2-hepten-1-one, 3-((4-amino-4h-1,2,4-triazol-3-yl)thio)-1-phenyl-

Structural Information

Molecular Formula
C15H18N4OS
SMILES
CCCC/C(=C/C(=O)C1=CC=CC=C1)/SC2=NN=CN2N
InChI
InChI=1S/C15H18N4OS/c1-2-3-9-13(21-15-18-17-11-19(15)16)10-14(20)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9,16H2,1H3/b13-10-
InChIKey
RJNUFSZVSJUMSN-RAXLEYEMSA-N
Compound name
(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12740 170.3
[M+Na]+ 325.10934 180.5
[M+NH4]+ 320.15394 176.2
[M+K]+ 341.08328 174.5
[M-H]- 301.11284 171.8
[M+Na-2H]- 323.09479 175.5
[M]+ 302.11957 172.3
[M]- 302.12067 172.3
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.