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]+ 257.060676 156.3
[M+Na]+ 279.042618 167.1
[M-H]- 255.046124 160.0
[M+NH4]+ 274.087223 173.5
[M+K]+ 295.016558 161.1
[M+H-H2O]+ 239.050660 145.2
[M+HCOO]- 301.051601 169.0
[M+CH3COO]- 315.067251 210.6
[M+Na-2H]- 277.028066 159.5
[M]+ 256.05285142 156.1
[M]- 256.05394858 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.