CID 2745773

89943-20-4

Structural Information

Molecular Formula
C7H10N2OS
SMILES
CCO/C(=C(\C#N)/C(=S)N)/C
InChI
InChI=1S/C7H10N2OS/c1-3-10-5(2)6(4-8)7(9)11/h3H2,1-2H3,(H2,9,11)/b6-5+
InChIKey
QRQWVBSLABMWFN-AATRIKPKSA-N
Compound name
(E)-2-cyano-3-ethoxybut-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

40
Patents

170.05139 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05867 142.6
[M+Na]+ 193.04061 150.2
[M-H]- 169.04411 143.4
[M+NH4]+ 188.08521 160.8
[M+K]+ 209.01455 149.3
[M+H-H2O]+ 153.04865 130.8
[M+HCOO]- 215.04959 155.4
[M+CH3COO]- 229.06524 193.6
[M+Na-2H]- 191.02606 141.5
[M]+ 170.05084 137.6
[M]- 170.05194 137.6
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