CID 84529

1,3-bis(4-nonylphenoxy)-2-propanol

Structural Information

Molecular Formula
C33H52O3
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCC(COC2=CC=C(C=C2)CCCCCCCCC)O
InChI
InChI=1S/C33H52O3/c1-3-5-7-9-11-13-15-17-29-19-23-32(24-20-29)35-27-31(34)28-36-33-25-21-30(22-26-33)18-16-14-12-10-8-6-4-2/h19-26,31,34H,3-18,27-28H2,1-2H3
InChIKey
GZHMCMAVIFKXEJ-UHFFFAOYSA-N
Compound name
1,3-bis(4-nonylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.39163 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.39891 235.6
[M+Na]+ 519.38085 234.5
[M-H]- 495.38435 237.3
[M+NH4]+ 514.42545 241.5
[M+K]+ 535.35479 227.7
[M+H-H2O]+ 479.38889 224.4
[M+HCOO]- 541.38983 251.3
[M+CH3COO]- 555.40548 244.4
[M+Na-2H]- 517.36630 230.2
[M]+ 496.39108 243.6
[M]- 496.39218 243.6
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.