CID 56950

Brn 5612189

Structural Information

Molecular Formula
C13H19N5O2S
SMILES
CC(=NNC(=O)CSC1=NC=NC(=C1)N2CCOCC2)C
InChI
InChI=1S/C13H19N5O2S/c1-10(2)16-17-12(19)8-21-13-7-11(14-9-15-13)18-3-5-20-6-4-18/h7,9H,3-6,8H2,1-2H3,(H,17,19)
InChIKey
JJCPDGXCWWLOAI-UHFFFAOYSA-N
Compound name
2-(6-morpholin-4-ylpyrimidin-4-yl)sulfanyl-N-(propan-2-ylideneamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.12595 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.133226 171.5
[M+Na]+ 332.115168 175.6
[M-H]- 308.118674 175.1
[M+NH4]+ 327.159773 180.9
[M+K]+ 348.089108 173.4
[M+H-H2O]+ 292.123210 161.2
[M+HCOO]- 354.124151 184.4
[M+CH3COO]- 368.139801 208.4
[M+Na-2H]- 330.100616 173.8
[M]+ 309.12540142 171.0
[M]- 309.12649858 171.0
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.