CID 6433311

1980-69-4

Structural Information

Molecular Formula
C11H12Cl2N2O4
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C(=O)N(CCCl)CCCl
InChI
InChI=1S/C11H12Cl2N2O4/c12-5-7-14(8-6-13)10(16)3-1-9-2-4-11(19-9)15(17)18/h1-4H,5-8H2/b3-1+
InChIKey
PYHKCKHIHGBEBV-HNQUOIGGSA-N
Compound name
(E)-N,N-bis(2-chloroethyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.01743 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.024706 172.5
[M+Na]+ 329.006648 178.4
[M-H]- 305.010154 176.6
[M+NH4]+ 324.051253 188.1
[M+K]+ 344.980588 171.6
[M+H-H2O]+ 289.014690 172.0
[M+HCOO]- 351.015631 188.5
[M+CH3COO]- 365.031281 197.9
[M+Na-2H]- 326.992096 175.2
[M]+ 306.01688142 177.3
[M]- 306.01797858 177.3
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.