CID 88906

21447-45-0

Structural Information

Molecular Formula
C11H14Cl2N2O2
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C11H14Cl2N2O2/c1-9-2-3-10(15(16)17)8-11(9)14(6-4-12)7-5-13/h2-3,8H,4-7H2,1H3
InChIKey
ZWPNVVQXUQWXEY-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-2-methyl-5-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04324 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05052 161.5
[M+Na]+ 299.03246 168.5
[M-H]- 275.03596 165.2
[M+NH4]+ 294.07706 178.5
[M+K]+ 315.00640 160.6
[M+H-H2O]+ 259.04050 161.3
[M+HCOO]- 321.04144 178.2
[M+CH3COO]- 335.05709 197.6
[M+Na-2H]- 297.01791 165.7
[M]+ 276.04269 165.4
[M]- 276.04379 165.4
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.