CID 96538

O-tolunitrile, 4-(bis(2-chloroethyl)amino)-

Structural Information

Molecular Formula
C12H14Cl2N2
SMILES
CC1=C(C=CC(=C1)N(CCCl)CCCl)C#N
InChI
InChI=1S/C12H14Cl2N2/c1-10-8-12(3-2-11(10)9-15)16(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3
InChIKey
AFENMDJXRAINGX-UHFFFAOYSA-N
Compound name
4-[bis(2-chloroethyl)amino]-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0534 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.06068 156.3
[M+Na]+ 279.04262 167.1
[M-H]- 255.04612 160.0
[M+NH4]+ 274.08722 173.5
[M+K]+ 295.01656 161.1
[M+H-H2O]+ 239.05066 145.2
[M+HCOO]- 301.05160 169.0
[M+CH3COO]- 315.06725 210.6
[M+Na-2H]- 277.02807 159.5
[M]+ 256.05285 156.1
[M]- 256.05395 156.1
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

No patent data available for this compound.