CID 75114

2172-49-8

Structural Information

Molecular Formula
C21H14Cl4O
SMILES
C1=CC(=CC=C1C(CC(=O)Cl)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H14Cl4O/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2
InChIKey
FPBMIAQHNZESKZ-UHFFFAOYSA-N
Compound name
3,3,3-tris(4-chlorophenyl)propanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

421.9799 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.98718 192.0
[M+Na]+ 444.96912 200.7
[M-H]- 420.97262 197.6
[M+NH4]+ 440.01372 203.1
[M+K]+ 460.94306 192.3
[M+H-H2O]+ 404.97716 185.0
[M+HCOO]- 466.97810 192.4
[M+CH3COO]- 480.99375 200.2
[M+Na-2H]- 442.95457 192.2
[M]+ 421.97935 195.5
[M]- 421.98045 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe