CID 96115

Brn 1537968

Structural Information

Molecular Formula
C13H14Cl2N2O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CN(CCCl)CCCl
InChI
InChI=1S/C13H14Cl2N2O2/c14-5-7-16(8-6-15)9-17-12(18)10-3-1-2-4-11(10)13(17)19/h1-4H,5-9H2
InChIKey
NNESHRNTUABYGW-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.04324 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05052 166.7
[M+Na]+ 323.03246 176.2
[M-H]- 299.03596 170.3
[M+NH4]+ 318.07706 185.3
[M+K]+ 339.00640 170.7
[M+H-H2O]+ 283.04050 160.7
[M+HCOO]- 345.04144 180.2
[M+CH3COO]- 359.05709 205.8
[M+Na-2H]- 321.01791 168.5
[M]+ 300.04269 172.7
[M]- 300.04379 172.7
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.