CID 168553

9,10,12,13-tetrachlorooctadecanoic acid

Structural Information

Molecular Formula
C18H32Cl4O2
SMILES
CCCCCC(C(CC(C(CCCCCCCC(=O)O)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H32Cl4O2/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17H,2-13H2,1H3,(H,23,24)
InChIKey
FRSRMUYUIAXUAX-UHFFFAOYSA-N
Compound name
9,10,12,13-tetrachlorooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

420.11563 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12291 193.5
[M+Na]+ 443.10485 195.8
[M-H]- 419.10835 188.2
[M+NH4]+ 438.14945 204.4
[M+K]+ 459.07879 188.7
[M+H-H2O]+ 403.11289 191.1
[M+HCOO]- 465.11383 188.7
[M+CH3COO]- 479.12948 224.2
[M+Na-2H]- 441.09030 185.6
[M]+ 420.11508 198.4
[M]- 420.11618 198.4
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