CID 7998

Propyl chloroformate

Structural Information

Molecular Formula
C4H7ClO2
SMILES
CCCOC(=O)Cl
InChI
InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
InChIKey
QQKDTTWZXHEGAQ-UHFFFAOYSA-N
Compound name
propyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

30
References

4888
Patents

122.01346 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.02074 119.3
[M+Na]+ 145.00268 128.3
[M-H]- 121.00618 120.0
[M+NH4]+ 140.04728 142.8
[M+K]+ 160.97662 127.3
[M+H-H2O]+ 105.01072 116.4
[M+HCOO]- 167.01166 139.1
[M+CH3COO]- 181.02731 168.3
[M+Na-2H]- 142.98813 126.0
[M]+ 122.01291 123.1
[M]- 122.01401 123.1
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