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

423
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

literature stripe

Patent stripe

patents stripe