CID 98730053

Rac-(1r,3s)-1-isocyano-3-(methoxycarbonyl)cyclopentane

Structural Information

Molecular Formula
C8H11NO2
SMILES
COC(=O)[C@@H]1CC[C@@H](C1)[N+]#[C-]
InChI
InChI=1S/C8H11NO2/c1-9-7-4-3-6(5-7)8(10)11-2/h6-7H,3-5H2,2H3/t6-,7+/m1/s1
InChIKey
MZASEIUSPUANQD-RQJHMYQMSA-N
Compound name
methyl (1R,3S)-3-isocyanocyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.07898 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 138.7
[M+Na]+ 176.06820 147.4
[M-H]- 152.07170 140.7
[M+NH4]+ 171.11280 158.4
[M+K]+ 192.04214 140.5
[M+H-H2O]+ 136.07624 131.7
[M+HCOO]- 198.07718 156.8
[M+CH3COO]- 212.09283 178.8
[M+Na-2H]- 174.05365 142.2
[M]+ 153.07843 129.6
[M]- 153.07953 129.6
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.