CID 88233

3-[bis(2-chloroethyl)amino]-4-methylbenzamide

Structural Information

Molecular Formula
C12H16Cl2N2O
SMILES
CC1=C(C=C(C=C1)C(=O)N)N(CCCl)CCCl
InChI
InChI=1S/C12H16Cl2N2O/c1-9-2-3-10(12(15)17)8-11(9)16(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H2,15,17)
InChIKey
JEPNDMLVRFWZTG-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.06396 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07124 161.7
[M+Na]+ 297.05318 169.2
[M-H]- 273.05668 165.3
[M+NH4]+ 292.09778 179.3
[M+K]+ 313.02712 164.4
[M+H-H2O]+ 257.06122 156.6
[M+HCOO]- 319.06216 176.9
[M+CH3COO]- 333.07781 205.4
[M+Na-2H]- 295.03863 163.0
[M]+ 274.06341 165.5
[M]- 274.06451 165.5
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.