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]+ 171.095046 137.6
[M+Na]+ 193.076988 144.9
[M-H]- 169.080494 141.0
[M+NH4]+ 188.121593 159.7
[M+K]+ 209.050928 142.8
[M+H-H2O]+ 153.085030 131.2
[M+HCOO]- 215.085971 156.6
[M+CH3COO]- 229.101621 181.8
[M+Na-2H]- 191.062436 138.5
[M]+ 170.08722142 137.8
[M]- 170.08831858 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