CID 62365

Isobutyl chloroformate

Structural Information

Molecular Formula
C5H9ClO2
SMILES
CC(C)COC(=O)Cl
InChI
InChI=1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKey
YOETUEMZNOLGDB-UHFFFAOYSA-N
Compound name
2-methylpropyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

49
References

74809
Patents

136.02911 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03639 123.9
[M+Na]+ 159.01833 132.3
[M-H]- 135.02183 124.6
[M+NH4]+ 154.06293 146.8
[M+K]+ 174.99227 131.5
[M+H-H2O]+ 119.02637 120.9
[M+HCOO]- 181.02731 142.4
[M+CH3COO]- 195.04296 172.1
[M+Na-2H]- 157.00378 128.9
[M]+ 136.02856 127.5
[M]- 136.02966 127.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe