CID 32674

24812-96-2

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₃

SMILES

COC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C12H15Cl2NO3/c1-18-11-3-2-9(12(16)17)8-10(11)15(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H,16,17)

InChIKey

PKFSXBZXFYABSS-UHFFFAOYSA-N

Compound name

3-[bis(2-chloroethyl)amino]-4-methoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 291.0429 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.050176	160.5
[M+Na]+	314.032118	168.4
[M-H]-	290.035624	163.6
[M+NH4]+	309.076723	177.3
[M+K]+	330.006058	164.2
[M+H-H2O]+	274.040160	155.9
[M+HCOO]-	336.041101	174.5
[M+CH3COO]-	350.056751	202.6
[M+Na-2H]-	312.017566	162.5
[M]+	291.04235142	167.1
[M]-	291.04344858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe