CID 496033

Nsc676890

Structural Information

Molecular Formula
C15H17ClN2O5
SMILES
COC1=C(C(=C2C(=C1)C3C(C2=O)N3C(=O)NCCCl)OC)OC
InChI
InChI=1S/C15H17ClN2O5/c1-21-8-6-7-9(14(23-3)13(8)22-2)12(19)11-10(7)18(11)15(20)17-5-4-16/h6,10-11H,4-5H2,1-3H3,(H,17,20)
InChIKey
BJKXYZSWAISYIK-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-3,4,5-trimethoxy-6-oxo-1a,6a-dihydroindeno[1,2-b]azirine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0826 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08988 177.2
[M+Na]+ 363.07182 189.6
[M-H]- 339.07532 182.4
[M+NH4]+ 358.11642 190.0
[M+K]+ 379.04576 183.4
[M+H-H2O]+ 323.07986 172.1
[M+HCOO]- 385.08080 193.5
[M+CH3COO]- 399.09645 215.9
[M+Na-2H]- 361.05727 178.5
[M]+ 340.08205 189.7
[M]- 340.08315 189.7
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.