CID 89557264

Tert-butyl 2-isocyanato-2-methylpropanoate

Structural Information

Molecular Formula
C9H15NO3
SMILES
CC(C)(C)OC(=O)C(C)(C)N=C=O
InChI
InChI=1S/C9H15NO3/c1-8(2,3)13-7(12)9(4,5)10-6-11/h1-5H3
InChIKey
ITSKACICFSDKTO-UHFFFAOYSA-N
Compound name
tert-butyl 2-isocyanato-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

185.1052 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 139.4
[M+Na]+ 208.094418 146.8
[M-H]- 184.097924 141.5
[M+NH4]+ 203.139023 160.1
[M+K]+ 224.068358 147.6
[M+H-H2O]+ 168.102460 135.3
[M+HCOO]- 230.103401 162.1
[M+CH3COO]- 244.119051 186.4
[M+Na-2H]- 206.079866 146.4
[M]+ 185.10465142 143.5
[M]- 185.10574858 143.5
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