CID 242200

4-chlorobutanal

Structural Information

Molecular Formula
C4H7ClO
SMILES
C(CC=O)CCl
InChI
InChI=1S/C4H7ClO/c5-3-1-2-4-6/h4H,1-3H2
InChIKey
DOQLCJMCQWQQHK-UHFFFAOYSA-N
Compound name
4-chlorobutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2612
Patents

106.01854 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.025816 116.3
[M+Na]+ 129.007758 125.4
[M-H]- 105.011264 116.8
[M+NH4]+ 124.052363 140.3
[M+K]+ 144.981698 123.5
[M+H-H2O]+ 89.015800 113.4
[M+HCOO]- 151.016741 136.7
[M+CH3COO]- 165.032391 166.3
[M+Na-2H]- 126.993206 124.2
[M]+ 106.01799142 119.3
[M]- 106.01908858 119.3
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