CID 3867464

573709-84-9

Structural Information

Molecular Formula
C19H18FN5OS
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)F
InChI
InChI=1S/C19H18FN5OS/c1-3-10-25-18(16-6-4-5-9-21-16)23-24-19(25)27-12-17(26)22-14-8-7-13(2)15(20)11-14/h3-9,11H,1,10,12H2,2H3,(H,22,26)
InChIKey
CLZBKEMSWMDHAX-UHFFFAOYSA-N
Compound name
N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1216 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12888 189.6
[M+Na]+ 406.11082 199.0
[M-H]- 382.11432 193.7
[M+NH4]+ 401.15542 198.2
[M+K]+ 422.08476 190.9
[M+H-H2O]+ 366.11886 178.2
[M+HCOO]- 428.11980 203.8
[M+CH3COO]- 442.13545 198.5
[M+Na-2H]- 404.09627 188.0
[M]+ 383.12105 192.2
[M]- 383.12215 192.2
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.