CID 24813913

Rosettacin

Structural Information

Molecular Formula
C19H12N2O
SMILES
C1C2=CC3=CC=CC=C3N=C2C4=CC5=CC=CC=C5C(=O)N41
InChI
InChI=1S/C19H12N2O/c22-19-15-7-3-1-5-12(15)10-17-18-14(11-21(17)19)9-13-6-2-4-8-16(13)20-18/h1-10H,11H2
InChIKey
JORFMKUBMHCFKA-UHFFFAOYSA-N
Compound name
3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

97
Patents

284.09497 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10225 163.5
[M+Na]+ 307.08419 176.5
[M-H]- 283.08769 169.3
[M+NH4]+ 302.12879 182.5
[M+K]+ 323.05813 168.7
[M+H-H2O]+ 267.09223 154.2
[M+HCOO]- 329.09317 183.3
[M+CH3COO]- 343.10882 176.2
[M+Na-2H]- 305.06964 172.8
[M]+ 284.09442 166.9
[M]- 284.09552 166.9
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