CID 1051788

577997-00-3

Structural Information

Molecular Formula
C17H18N6OS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2N)C3=CC=NC=C3
InChI
InChI=1S/C17H18N6OS/c1-11-4-3-5-12(2)15(11)20-14(24)10-25-17-22-21-16(23(17)18)13-6-8-19-9-7-13/h3-9H,10,18H2,1-2H3,(H,20,24)
InChIKey
CWRDSIAFRCYMQU-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12628 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13356 182.6
[M+Na]+ 377.11550 191.7
[M-H]- 353.11900 188.0
[M+NH4]+ 372.16010 192.0
[M+K]+ 393.08944 184.7
[M+H-H2O]+ 337.12354 172.4
[M+HCOO]- 399.12448 198.8
[M+CH3COO]- 413.14013 192.2
[M+Na-2H]- 375.10095 182.7
[M]+ 354.12573 184.6
[M]- 354.12683 184.6
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.