CID 16228372

1-ethyl-2-(isothiocyanatomethyl)pyrrolidine

Structural Information

Molecular Formula
C8H14N2S
SMILES
CCN1CCCC1CN=C=S
InChI
InChI=1S/C8H14N2S/c1-2-10-5-3-4-8(10)6-9-7-11/h8H,2-6H2,1H3
InChIKey
YXKNCCRAEIDNCW-UHFFFAOYSA-N
Compound name
1-ethyl-2-(isothiocyanatomethyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

170.08777 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.09505 137.6
[M+Na]+ 193.07699 144.9
[M-H]- 169.08049 141.0
[M+NH4]+ 188.12159 159.7
[M+K]+ 209.05093 142.8
[M+H-H2O]+ 153.08503 131.2
[M+HCOO]- 215.08597 156.6
[M+CH3COO]- 229.10162 181.8
[M+Na-2H]- 191.06244 138.5
[M]+ 170.08722 137.8
[M]- 170.08832 137.8
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

patents stripe