CID 10161

Benzoflavine

Structural Information

Molecular Formula
C21H19N3
SMILES
CC1=CC2=C(C=C1N)N=C3C=C(C(=CC3=C2C4=CC=CC=C4)C)N
InChI
InChI=1S/C21H19N3/c1-12-8-15-19(10-17(12)22)24-20-11-18(23)13(2)9-16(20)21(15)14-6-4-3-5-7-14/h3-11H,22-23H2,1-2H3
InChIKey
AFYNWNWCDBFAJL-UHFFFAOYSA-N
Compound name
2,7-dimethyl-9-phenylacridine-3,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

296
Patents

313.1579 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16518 177.1
[M+Na]+ 336.14712 188.3
[M-H]- 312.15062 184.6
[M+NH4]+ 331.19172 192.1
[M+K]+ 352.12106 180.5
[M+H-H2O]+ 296.15516 167.7
[M+HCOO]- 358.15610 199.1
[M+CH3COO]- 372.17175 188.6
[M+Na-2H]- 334.13257 183.1
[M]+ 313.15735 177.1
[M]- 313.15845 177.1
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

patents stripe