CID 88909

Brn 3111960

Structural Information

Molecular Formula
C29H49Cl2NO2
SMILES
CCCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C)N(CCCl)CCCl
InChI
InChI=1S/C29H49Cl2NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-29(33)27-19-18-26(2)28(25-27)32(22-20-30)23-21-31/h18-19,25H,3-17,20-24H2,1-2H3
InChIKey
XVQDYVLXIXMLOS-UHFFFAOYSA-N
Compound name
heptadecyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.314 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.32128 235.6
[M+Na]+ 536.30322 236.9
[M-H]- 512.30672 236.7
[M+NH4]+ 531.34782 244.2
[M+K]+ 552.27716 228.9
[M+H-H2O]+ 496.31126 227.2
[M+HCOO]- 558.31220 245.1
[M+CH3COO]- 572.32785 251.2
[M+Na-2H]- 534.28867 228.9
[M]+ 513.31345 248.7
[M]- 513.31455 248.7
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.