CID 75085

Carbonochloridic acid, 1,4-butanediyl ester

Structural Information

Molecular Formula
C6H8Cl2O4
SMILES
C(CCOC(=O)Cl)COC(=O)Cl
InChI
InChI=1S/C6H8Cl2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2
InChIKey
AUKORMQZRYQYGI-UHFFFAOYSA-N
Compound name
4-carbonochloridoyloxybutyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

176
Patents

213.97997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.98725 136.8
[M+Na]+ 236.96919 145.5
[M-H]- 212.97269 136.9
[M+NH4]+ 232.01379 156.8
[M+K]+ 252.94313 143.0
[M+H-H2O]+ 196.97723 134.2
[M+HCOO]- 258.97817 150.8
[M+CH3COO]- 272.99382 182.3
[M+Na-2H]- 234.95464 140.8
[M]+ 213.97942 143.9
[M]- 213.98052 143.9
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