CID 471102

Chloro(nitro)[?]one

Structural Information

Molecular Formula
C16H11ClN2O4
SMILES
C1CC2=C(C=CC3=C2N(C1)C(=O)C4=C(O3)C=CC(=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H11ClN2O4/c17-12-4-6-14-15-10(12)2-1-7-18(15)16(20)11-8-9(19(21)22)3-5-13(11)23-14/h3-6,8H,1-2,7H2
InChIKey
OQVNWIPPRDENCX-UHFFFAOYSA-N
Compound name
13-chloro-5-nitro-9-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.04074 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04802 172.1
[M+Na]+ 353.02996 180.4
[M-H]- 329.03346 178.0
[M+NH4]+ 348.07456 186.1
[M+K]+ 369.00390 176.8
[M+H-H2O]+ 313.03800 169.8
[M+HCOO]- 375.03894 184.0
[M+CH3COO]- 389.05459 205.3
[M+Na-2H]- 351.01541 180.7
[M]+ 330.04019 171.4
[M]- 330.04129 171.4
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.