CID 759149

774-07-2

Structural Information

Molecular Formula
C7H9N3O2S
SMILES
CCOC(=O)C1=C(NC(=S)N=C1)N
InChI
InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)
InChIKey
DKTWKRWWQKVQQB-UHFFFAOYSA-N
Compound name
ethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

62
Patents

199.04155 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04883 140.0
[M+Na]+ 222.03077 149.2
[M-H]- 198.03427 139.8
[M+NH4]+ 217.07537 156.2
[M+K]+ 238.00471 145.1
[M+H-H2O]+ 182.03881 133.2
[M+HCOO]- 244.03975 155.9
[M+CH3COO]- 258.05540 181.1
[M+Na-2H]- 220.01622 142.2
[M]+ 199.04100 140.1
[M]- 199.04210 140.1
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