CID 32678

Benzoyl chloride, m-(bis(2-chloroethyl)amino)-

Structural Information

Molecular Formula
C11H12Cl3NO
SMILES
C1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)Cl
InChI
InChI=1S/C11H12Cl3NO/c12-4-6-15(7-5-13)10-3-1-2-9(8-10)11(14)16/h1-3,8H,4-7H2
InChIKey
DAHGLNLVALQWNU-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

278.99844 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.00572 157.5
[M+Na]+ 301.98766 165.4
[M-H]- 277.99116 160.3
[M+NH4]+ 297.03226 175.1
[M+K]+ 317.96160 160.1
[M+H-H2O]+ 261.99570 153.3
[M+HCOO]- 323.99664 167.2
[M+CH3COO]- 338.01229 202.1
[M+Na-2H]- 299.97311 159.9
[M]+ 278.99789 162.4
[M]- 278.99899 162.4
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