CID 9989469

1-(2-isothiocyanatoethyl)pyrrolidine

Structural Information

Molecular Formula
C7H12N2S
SMILES
C1CCN(C1)CCN=C=S
InChI
InChI=1S/C7H12N2S/c10-7-8-3-6-9-4-1-2-5-9/h1-6H2
InChIKey
MLCHXPGOSMFFOK-UHFFFAOYSA-N
Compound name
1-(2-isothiocyanatoethyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

156.07211 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.079386 133.5
[M+Na]+ 179.061328 140.4
[M-H]- 155.064834 136.8
[M+NH4]+ 174.105933 155.8
[M+K]+ 195.035268 138.6
[M+H-H2O]+ 139.069370 127.0
[M+HCOO]- 201.070311 152.9
[M+CH3COO]- 215.085961 177.7
[M+Na-2H]- 177.046776 135.6
[M]+ 156.07156142 133.0
[M]- 156.07265858 133.0
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