CID 447766

5-[(2-aminoethyl)amino]-6-fluoro-3-(1h-pyrrol-2-yl)benzo[cd]indol-2(1h)-one

Structural Information

Molecular Formula
C17H15FN4O
SMILES
C1=CNC(=C1)C2=C3C4=C(C=CC(=C4C(=C2)NCCN)F)NC3=O
InChI
InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
InChIKey
CQCXWWWNUFQYJS-UHFFFAOYSA-N
Compound name
5-(2-aminoethylamino)-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

310.123 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13028 167.3
[M+Na]+ 333.11222 177.3
[M-H]- 309.11572 170.0
[M+NH4]+ 328.15682 183.7
[M+K]+ 349.08616 169.4
[M+H-H2O]+ 293.12026 159.2
[M+HCOO]- 355.12120 187.2
[M+CH3COO]- 369.13685 178.1
[M+Na-2H]- 331.09767 170.3
[M]+ 310.12245 165.9
[M]- 310.12355 165.9
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