CID 94517

Coumarin 102

Structural Information

Molecular Formula
C16H17NO2
SMILES
CC1=CC(=O)OC2=C1C=C3CCCN4C3=C2CCC4
InChI
InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3
InChIKey
XHXMPURWMSJENN-UHFFFAOYSA-N
Compound name
6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

1552
Patents

255.12593 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.133206 155.5
[M+Na]+ 278.115148 163.6
[M-H]- 254.118654 159.9
[M+NH4]+ 273.159753 173.2
[M+K]+ 294.089088 160.0
[M+H-H2O]+ 238.123190 147.0
[M+HCOO]- 300.124131 169.4
[M+CH3COO]- 314.139781 166.9
[M+Na-2H]- 276.100596 163.2
[M]+ 255.12538142 154.7
[M]- 255.12647858 154.7
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