CID 165943783

Tert-butyl 3-(isocyanatomethyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CC(C)(C)OC(=O)N1CCC(C1)CN=C=O
InChI
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-5-4-9(7-13)6-12-8-14/h9H,4-7H2,1-3H3
InChIKey
VCYJKSRIFUWDHP-UHFFFAOYSA-N
Compound name
tert-butyl 3-(isocyanatomethyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.13174 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.13902 152.5
[M+Na]+ 249.12096 158.6
[M-H]- 225.12446 155.7
[M+NH4]+ 244.16556 171.7
[M+K]+ 265.09490 158.3
[M+H-H2O]+ 209.12900 146.2
[M+HCOO]- 271.12994 174.2
[M+CH3COO]- 285.14559 191.3
[M+Na-2H]- 247.10641 155.4
[M]+ 226.13119 153.8
[M]- 226.13229 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.