CID 114132

Dtxsid8069983

Structural Information

Molecular Formula
C19H12BrNO3
SMILES
CC1=CC(=C2C3=C(C4=CC=CC=C4C2=O)C(=C(C)O)C(=O)N=C13)Br
InChI
InChI=1S/C19H12BrNO3/c1-8-7-12(20)15-16-14(10-5-3-4-6-11(10)18(15)23)13(9(2)22)19(24)21-17(8)16/h3-7,22H,1-2H3
InChIKey
QJHXPYKLCBXHLR-UHFFFAOYSA-N
Compound name
10-bromo-16-(1-hydroxyethylidene)-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

381.00006 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.00734 179.1
[M+Na]+ 403.98928 194.2
[M-H]- 379.99278 186.0
[M+NH4]+ 399.03388 196.5
[M+K]+ 419.96322 181.2
[M+H-H2O]+ 363.99732 177.3
[M+HCOO]- 425.99826 195.2
[M+CH3COO]- 440.01391 192.3
[M+Na-2H]- 401.97473 186.1
[M]+ 380.99951 202.3
[M]- 381.00061 202.3
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.