CID 100335

Coumarin 30

Structural Information

Molecular Formula
C21H21N3O2
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3C
InChI
InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
InChIKey
KZFUMWVJJNDGAU-UHFFFAOYSA-N
Compound name
7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

1265
Patents

347.1634 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17068 184.9
[M+Na]+ 370.15262 195.9
[M-H]- 346.15612 193.8
[M+NH4]+ 365.19722 198.6
[M+K]+ 386.12656 191.5
[M+H-H2O]+ 330.16066 174.9
[M+HCOO]- 392.16160 206.7
[M+CH3COO]- 406.17725 196.8
[M+Na-2H]- 368.13807 189.6
[M]+ 347.16285 192.0
[M]- 347.16395 192.0
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.