CID 44147736

Brn 5680602

Structural Information

Molecular Formula
C22H21Cl2N7O5
SMILES
C1=CC(=CC=C1/C=N/NC(=O)CN2C=C(N=C2)C3=CC(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C22H21Cl2N7O5/c23-7-9-29(10-8-24)18-4-1-16(2-5-18)12-26-27-22(32)14-28-13-19(25-15-28)17-3-6-20(30(33)34)21(11-17)31(35)36/h1-6,11-13,15H,7-10,14H2,(H,27,32)/b26-12+
InChIKey
ZUTNGXDQRWHKQN-RPPGKUMJSA-N
Compound name
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[4-(3,4-dinitrophenyl)imidazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.09814 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.10542 227.1
[M+Na]+ 556.08736 226.9
[M-H]- 532.09086 234.4
[M+NH4]+ 551.13196 229.8
[M+K]+ 572.06130 214.7
[M+H-H2O]+ 516.09540 224.2
[M+HCOO]- 578.09634 243.1
[M+CH3COO]- 592.11199 240.4
[M+Na-2H]- 554.07281 231.0
[M]+ 533.09759 229.1
[M]- 533.09869 229.1
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.