CID 9570351

19819-41-1

Structural Information

Molecular Formula
C12H15Cl2N3O3
SMILES
C/C(=N\N(CCCl)CCCl)/C=C/C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C12H15Cl2N3O3/c1-10(15-16(8-6-13)9-7-14)2-3-11-4-5-12(20-11)17(18)19/h2-5H,6-9H2,1H3/b3-2+,15-10+
InChIKey
CHUVVYGHCKPNKZ-TXJAFPDNSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-[(E)-[(E)-4-(5-nitrofuran-2-yl)but-3-en-2-ylidene]amino]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.04904 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05632 180.2
[M+Na]+ 342.03826 185.3
[M-H]- 318.04176 185.3
[M+NH4]+ 337.08286 195.7
[M+K]+ 358.01220 178.5
[M+H-H2O]+ 302.04630 178.8
[M+HCOO]- 364.04724 198.0
[M+CH3COO]- 378.06289 206.3
[M+Na-2H]- 340.02371 182.8
[M]+ 319.04849 185.1
[M]- 319.04959 185.1
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.