CID 3674378

763114-90-5

Structural Information

Molecular Formula
C18H18FN5OS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H18FN5OS/c1-11-4-3-5-12(2)16(11)21-15(25)10-26-18-23-22-17(24(18)20)13-6-8-14(19)9-7-13/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKey
BYDLZLTVSJWVDC-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

371.1216 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12888 186.0
[M+Na]+ 394.11082 195.5
[M-H]- 370.11432 191.4
[M+NH4]+ 389.15542 196.2
[M+K]+ 410.08476 188.1
[M+H-H2O]+ 354.11886 175.4
[M+HCOO]- 416.11980 202.0
[M+CH3COO]- 430.13545 195.6
[M+Na-2H]- 392.09627 184.3
[M]+ 371.12105 187.4
[M]- 371.12215 187.4
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