CID 29479

Brn 2747842

Structural Information

Molecular Formula
C14H19Cl2NO2
SMILES
CCCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C14H19Cl2NO2/c1-2-3-11-4-5-12(14(18)19)10-13(11)17(8-6-15)9-7-16/h4-5,10H,2-3,6-9H2,1H3,(H,18,19)
InChIKey
NJWQSJJEHFBDGA-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-4-propylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07928 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08656 167.3
[M+Na]+ 326.06850 179.5
[M+NH4]+ 321.11310 174.8
[M+K]+ 342.04244 172.0
[M-H]- 302.07200 169.0
[M+Na-2H]- 324.05395 172.3
[M]+ 303.07873 170.0
[M]- 303.07983 170.0
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.