CID 3005080

Nsc670863

Structural Information

Molecular Formula
C10H15N3O2S
SMILES
CCOC(=O)/C(=C(\N)/N1CCCC1)/SC#N
InChI
InChI=1S/C10H15N3O2S/c1-2-15-10(14)8(16-7-11)9(12)13-5-3-4-6-13/h2-6,12H2,1H3/b9-8-
InChIKey
OTIGOGPEDKRGGU-HJWRWDBZSA-N
Compound name
ethyl (Z)-3-amino-3-pyrrolidin-1-yl-2-thiocyanatoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.0885 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09578 160.2
[M+Na]+ 264.07772 166.3
[M-H]- 240.08122 161.3
[M+NH4]+ 259.12232 175.8
[M+K]+ 280.05166 164.5
[M+H-H2O]+ 224.08576 146.5
[M+HCOO]- 286.08670 170.8
[M+CH3COO]- 300.10235 201.8
[M+Na-2H]- 262.06317 156.8
[M]+ 241.08795 153.8
[M]- 241.08905 153.8
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.