CID 17847

1,3-butadiene, 1,1,2-trichloro-

Structural Information

Molecular Formula
C4H3Cl3
SMILES
C=CC(=C(Cl)Cl)Cl
InChI
InChI=1S/C4H3Cl3/c1-2-3(5)4(6)7/h2H,1H2
InChIKey
ZFBGKBGUMMBBMY-UHFFFAOYSA-N
Compound name
1,1,2-trichlorobuta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

512
Patents

155.93004 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.93732 124.4
[M+Na]+ 178.91926 133.6
[M-H]- 154.92276 123.3
[M+NH4]+ 173.96386 146.2
[M+K]+ 194.89320 128.5
[M+H-H2O]+ 138.92730 123.2
[M+HCOO]- 200.92824 132.2
[M+CH3COO]- 214.94389 175.4
[M+Na-2H]- 176.90471 128.0
[M]+ 155.92949 124.6
[M]- 155.93059 124.6
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