CID 1201437

1004-76-8

Structural Information

Molecular Formula
C4H6N4OS
SMILES
C1(=C(NC(=S)NC1=O)N)N
InChI
InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
InChIKey
QYSWOQHLIDKEOL-UHFFFAOYSA-N
Compound name
5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

606
Patents

158.02623 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.03351 128.7
[M+Na]+ 181.01545 139.2
[M-H]- 157.01895 127.2
[M+NH4]+ 176.06005 145.5
[M+K]+ 196.98939 133.2
[M+H-H2O]+ 141.02349 122.6
[M+HCOO]- 203.02443 145.0
[M+CH3COO]- 217.04008 173.3
[M+Na-2H]- 179.00090 131.5
[M]+ 158.02568 123.7
[M]- 158.02678 123.7
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

patents stripe