CID 31657

Vydate

Structural Information

Molecular Formula
C7H13N3O3S
SMILES
CNC(=O)ON=C(C(=O)N(C)C)SC
InChI
InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)
InChIKey
KZAUOCCYDRDERY-UHFFFAOYSA-N
Compound name
methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

128
References

42286
Patents

219.06776 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.075036 149.5
[M+Na]+ 242.056978 154.3
[M-H]- 218.060484 152.6
[M+NH4]+ 237.101583 168.6
[M+K]+ 258.030918 155.7
[M+H-H2O]+ 202.065020 142.4
[M+HCOO]- 264.065961 170.4
[M+CH3COO]- 278.081611 196.7
[M+Na-2H]- 240.042426 150.0
[M]+ 219.06721142 153.5
[M]- 219.06830858 153.5
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