CID 3003951

77493-10-8

Structural Information

Molecular Formula
C7H7N3OS
SMILES
CN1C=CC2=C1C(=S)NC(=O)N2
InChI
InChI=1S/C7H7N3OS/c1-10-3-2-4-5(10)6(12)9-7(11)8-4/h2-3H,1H3,(H2,8,9,11,12)
InChIKey
UAEJHLHUUJIFHU-UHFFFAOYSA-N
Compound name
5-methyl-4-sulfanylidene-1H-pyrrolo[3,2-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.03099 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03827 133.7
[M+Na]+ 204.02021 147.7
[M-H]- 180.02371 133.6
[M+NH4]+ 199.06481 152.9
[M+K]+ 219.99415 141.6
[M+H-H2O]+ 164.02825 128.2
[M+HCOO]- 226.02919 149.7
[M+CH3COO]- 240.04484 147.4
[M+Na-2H]- 202.00566 137.9
[M]+ 181.03044 135.5
[M]- 181.03154 135.5
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.