CID 88234

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

Structural Information

Molecular Formula
C12H15Cl2NO
SMILES
CC1=C(C=C(C=C1)C=O)N(CCCl)CCCl
InChI
InChI=1S/C12H15Cl2NO/c1-10-2-3-11(9-16)8-12(10)15(6-4-13)7-5-14/h2-3,8-9H,4-7H2,1H3
InChIKey
DEOICCGWRFAQNC-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-4-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.05307 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06035 155.9
[M+Na]+ 282.04229 164.7
[M-H]- 258.04579 160.1
[M+NH4]+ 277.08689 174.8
[M+K]+ 298.01623 159.7
[M+H-H2O]+ 242.05033 151.1
[M+HCOO]- 304.05127 171.7
[M+CH3COO]- 318.06692 200.3
[M+Na-2H]- 280.02774 159.3
[M]+ 259.05252 162.0
[M]- 259.05362 162.0
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.