CID 53424126

1,4-benzenediol, 2-(10-bromodecyl)-5,6-dimethoxy-3-methyl-

Structural Information

Molecular Formula
C19H31BrO4
SMILES
CC1=C(C(=C(C(=C1O)OC)OC)O)CCCCCCCCCCBr
InChI
InChI=1S/C19H31BrO4/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h21-22H,4-13H2,1-3H3
InChIKey
MUPRSZJKPYSXDZ-UHFFFAOYSA-N
Compound name
2-(10-bromodecyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.14056 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14784 190.4
[M+Na]+ 425.12978 199.4
[M-H]- 401.13328 193.3
[M+NH4]+ 420.17438 204.9
[M+K]+ 441.10372 186.6
[M+H-H2O]+ 385.13782 188.5
[M+HCOO]- 447.13876 206.6
[M+CH3COO]- 461.15441 218.2
[M+Na-2H]- 423.11523 189.8
[M]+ 402.14001 215.4
[M]- 402.14111 215.4
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

No patent data available for this compound.