CID 636968

(6e,8e,10s,11r,12e)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-oxotrideca-6,8,12-trienoic acid

Structural Information

Molecular Formula
C16H19BrCl2O3
SMILES
C/C(=C\CC(=O)C(=C)CC(=O)O)/C=C/[C@@H]([C@@](C)(/C=C/Br)Cl)Cl
InChI
InChI=1S/C16H19BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,14H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t14-,16+/m0/s1
InChIKey
GOWQWBXAQSXSLZ-FTQBFQHLSA-N
Compound name
(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.98947 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.99675 181.0
[M+Na]+ 430.97869 190.1
[M-H]- 406.98219 181.8
[M+NH4]+ 426.02329 196.4
[M+K]+ 446.95263 173.3
[M+H-H2O]+ 390.98673 183.1
[M+HCOO]- 452.98767 185.0
[M+CH3COO]- 467.00332 213.7
[M+Na-2H]- 428.96414 178.4
[M]+ 407.98892 201.3
[M]- 407.99002 201.3
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

No patent data available for this compound.