CID 157663

Ametryne sulfoxide

Structural Information

Molecular Formula
C9H17N5OS
SMILES
CCNC1=NC(=NC(=N1)S(=O)C)NC(C)C
InChI
InChI=1S/C9H17N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
InChIKey
LKFFHIOAQPRPCO-UHFFFAOYSA-N
Compound name
4-N-ethyl-6-methylsulfinyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

243.11539 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.122666 153.8
[M+Na]+ 266.104608 161.3
[M-H]- 242.108114 153.9
[M+NH4]+ 261.149213 167.6
[M+K]+ 282.078548 158.2
[M+H-H2O]+ 226.112650 145.5
[M+HCOO]- 288.113591 169.5
[M+CH3COO]- 302.129241 198.4
[M+Na-2H]- 264.090056 156.1
[M]+ 243.11484142 156.0
[M]- 243.11593858 156.0
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

patents stripe