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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05018 160.5
[M+Na]+ 314.03212 168.4
[M-H]- 290.03562 163.6
[M+NH4]+ 309.07672 177.3
[M+K]+ 330.00606 164.2
[M+H-H2O]+ 274.04016 155.9
[M+HCOO]- 336.04110 174.5
[M+CH3COO]- 350.05675 202.6
[M+Na-2H]- 312.01757 162.5
[M]+ 291.04235 167.1
[M]- 291.04345 167.1
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

patents stripe