CID 14480

1,3-dichlorobutane

Structural Information

Molecular Formula
C4H8Cl2
SMILES
CC(CCCl)Cl
InChI
InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3
InChIKey
QBGVARBIQGHVKR-UHFFFAOYSA-N
Compound name
1,3-dichlorobutane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

2136
Patents

126.000305 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.007581 120.6
[M+Na]+ 148.989523 129.5
[M-H]- 124.993029 120.4
[M+NH4]+ 144.034128 144.1
[M+K]+ 164.963463 126.4
[M+H-H2O]+ 108.997565 118.5
[M+HCOO]- 170.998506 134.4
[M+CH3COO]- 185.014156 171.2
[M+Na-2H]- 146.974971 126.5
[M]+ 125.99975642 122.9
[M]- 126.00085358 122.9
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