CID 2744142

Oprea1_203651

Structural Information

Molecular Formula
C14H17N5OS
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC=NC(=N2)N
InChI
InChI=1S/C14H17N5OS/c1-9(2)10-3-5-11(6-4-10)18-12(20)7-21-14-17-8-16-13(15)19-14/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H2,15,16,17,19)
InChIKey
KHZKQWYOPVDONN-UHFFFAOYSA-N
Compound name
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

303.1154 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.122676 169.2
[M+Na]+ 326.104618 176.0
[M-H]- 302.108124 171.6
[M+NH4]+ 321.149223 179.8
[M+K]+ 342.078558 170.6
[M+H-H2O]+ 286.112660 159.6
[M+HCOO]- 348.113601 184.3
[M+CH3COO]- 362.129251 207.7
[M+Na-2H]- 324.090066 171.2
[M]+ 303.11485142 169.7
[M]- 303.11594858 169.7
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.