CID 1045572

442672-43-7

Structural Information

Molecular Formula
C18H17FN4O2S
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3)F
InChI
InChI=1S/C18H17FN4O2S/c1-3-8-23-17(15-5-4-9-25-15)21-22-18(23)26-11-16(24)20-13-7-6-12(2)14(19)10-13/h3-7,9-10H,1,8,11H2,2H3,(H,20,24)
InChIKey
ZEYHPNOQSATZAE-UHFFFAOYSA-N
Compound name
N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.10562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11290 186.0
[M+Na]+ 395.09484 196.9
[M-H]- 371.09834 193.3
[M+NH4]+ 390.13944 197.3
[M+K]+ 411.06878 191.5
[M+H-H2O]+ 355.10288 176.6
[M+HCOO]- 417.10382 203.7
[M+CH3COO]- 431.11947 197.0
[M+Na-2H]- 393.08029 183.5
[M]+ 372.10507 192.2
[M]- 372.10617 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

literature stripe

Patent stripe

No patent data available for this compound.