CID 4645151

Nsc76930

Structural Information

Molecular Formula
C11H12N4OS
SMILES
C1=CC=C(C=C1)CN2C(=C(C(=O)NC2=S)N)N
InChI
InChI=1S/C11H12N4OS/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,12-13H2,(H,14,16,17)
InChIKey
SXVNECJTWLYDEA-UHFFFAOYSA-N
Compound name
5,6-diamino-1-benzyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

248.07318 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08046 153.4
[M+Na]+ 271.06240 163.8
[M-H]- 247.06590 156.4
[M+NH4]+ 266.10700 167.3
[M+K]+ 287.03634 156.3
[M+H-H2O]+ 231.07044 145.6
[M+HCOO]- 293.07138 170.7
[M+CH3COO]- 307.08703 164.8
[M+Na-2H]- 269.04785 155.7
[M]+ 248.07263 151.0
[M]- 248.07373 151.0
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

patents stripe