CID 510317

141468-73-7

Structural Information

Molecular Formula
C11H7BrClNO5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC(=C2Cl)OCCBr
InChI
InChI=1S/C11H7BrClNO5/c12-3-4-18-11-9(13)7-2-1-6(14(16)17)5-8(7)10(15)19-11/h1-2,5H,3-4H2
InChIKey
DDUAKHHLOGEYAS-UHFFFAOYSA-N
Compound name
3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

346.91962 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.92690 164.0
[M+Na]+ 369.90884 176.9
[M-H]- 345.91234 172.1
[M+NH4]+ 364.95344 181.2
[M+K]+ 385.88278 162.3
[M+H-H2O]+ 329.91688 168.1
[M+HCOO]- 391.91782 181.4
[M+CH3COO]- 405.93347 199.5
[M+Na-2H]- 367.89429 173.5
[M]+ 346.91907 188.7
[M]- 346.92017 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe