CID 3021310

Brn 6012156

Structural Information

Molecular Formula
C29H40ClNO4
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(=O)C2=C(C=CC(=C2)Cl)OC(=O)N
InChI
InChI=1S/C29H40ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-17-15-18-25(21-23)34-28(32)26-22-24(30)19-20-27(26)35-29(31)33/h15,17-22H,2-14,16H2,1H3,(H2,31,33)
InChIKey
PPYZTYXOUVBLDZ-UHFFFAOYSA-N
Compound name
(3-pentadecylphenyl) 2-carbamoyloxy-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.2646 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.27188 229.2
[M+Na]+ 524.25382 231.5
[M-H]- 500.25732 233.1
[M+NH4]+ 519.29842 236.2
[M+K]+ 540.22776 224.6
[M+H-H2O]+ 484.26186 219.4
[M+HCOO]- 546.26280 243.5
[M+CH3COO]- 560.27845 244.6
[M+Na-2H]- 522.23927 223.7
[M]+ 501.26405 238.1
[M]- 501.26515 238.1
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.