CID 510320

62252-25-9

Structural Information

Molecular Formula
C10H6ClNO5
SMILES
COC1=C(C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1)Cl
InChI
InChI=1S/C10H6ClNO5/c1-16-10-8(11)6-3-2-5(12(14)15)4-7(6)9(13)17-10/h2-4H,1H3
InChIKey
XZLVSPYCCQKAAX-UHFFFAOYSA-N
Compound name
4-chloro-3-methoxy-7-nitroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

254.99345 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.00073 147.3
[M+Na]+ 277.98267 158.2
[M-H]- 253.98617 153.5
[M+NH4]+ 273.02727 164.5
[M+K]+ 293.95661 152.2
[M+H-H2O]+ 237.99071 146.7
[M+HCOO]- 299.99165 167.6
[M+CH3COO]- 314.00730 187.2
[M+Na-2H]- 275.96812 156.9
[M]+ 254.99290 153.1
[M]- 254.99400 153.1
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