CID 11594628

Nivitol

Structural Information

Molecular Formula
C18H22O4
SMILES
CC1=C(C=CC(=C1OC)CCCC2=C(C=C(C=C2)O)O)OC
InChI
InChI=1S/C18H22O4/c1-12-17(21-2)10-8-14(18(12)22-3)6-4-5-13-7-9-15(19)11-16(13)20/h7-11,19-20H,4-6H2,1-3H3
InChIKey
HOCCFHXBGWEJEQ-UHFFFAOYSA-N
Compound name
4-[3-(2,4-dimethoxy-3-methylphenyl)propyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

512
Patents

302.1518 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 170.6
[M+Na]+ 325.14102 178.9
[M-H]- 301.14452 175.4
[M+NH4]+ 320.18562 185.1
[M+K]+ 341.11496 175.0
[M+H-H2O]+ 285.14906 163.2
[M+HCOO]- 347.15000 191.4
[M+CH3COO]- 361.16565 203.2
[M+Na-2H]- 323.12647 172.1
[M]+ 302.15125 175.2
[M]- 302.15235 175.2
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