CID 126690

142439-61-0

Structural Information

Molecular Formula
C11H12Cl2N4O5
SMILES
C1=C(C(=CC(=C1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)
InChIKey
DQMALWRRERBILB-UHFFFAOYSA-N
Compound name
5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

80
Patents

350.01846 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02574 177.5
[M+Na]+ 373.00768 181.5
[M-H]- 349.01118 180.1
[M+NH4]+ 368.05228 189.0
[M+K]+ 388.98162 170.8
[M+H-H2O]+ 333.01572 181.2
[M+HCOO]- 395.01666 194.2
[M+CH3COO]- 409.03231 205.8
[M+Na-2H]- 370.99313 180.5
[M]+ 350.01791 178.3
[M]- 350.01901 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe