CID 14400753

Brn 5658669

Structural Information

Molecular Formula
C16H18Cl2N6O3
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CN2C=C(N=C2)[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C16H18Cl2N6O3/c17-5-7-23(8-6-18)14-3-1-13(2-4-14)9-20-21-16(25)11-22-10-15(19-12-22)24(26)27/h1-4,9-10,12H,5-8,11H2,(H,21,25)/b20-9+
InChIKey
GNHOMAMXAIDFJH-AWQFTUOYSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(4-nitroimidazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08176 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08904 196.2
[M+Na]+ 435.07098 199.8
[M-H]- 411.07448 201.3
[M+NH4]+ 430.11558 205.8
[M+K]+ 451.04492 191.5
[M+H-H2O]+ 395.07902 190.7
[M+HCOO]- 457.07996 213.4
[M+CH3COO]- 471.09561 224.5
[M+Na-2H]- 433.05643 199.6
[M]+ 412.08121 200.1
[M]- 412.08231 200.1
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.