CID 132274938

4-(bromomethyl)-7-(diethylamino)coumarin

Structural Information

Molecular Formula
C14H16BrNO2
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)CBr
InChI
InChI=1S/C14H16BrNO2/c1-3-16(4-2)11-5-6-12-10(9-15)7-14(17)18-13(12)8-11/h5-8H,3-4,9H2,1-2H3
InChIKey
JPBOBQNHSXLIBI-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-7-(diethylamino)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

309.03644 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04372 162.7
[M+Na]+ 332.02566 174.2
[M-H]- 308.02916 171.7
[M+NH4]+ 327.07026 181.7
[M+K]+ 347.99960 164.5
[M+H-H2O]+ 292.03370 161.3
[M+HCOO]- 354.03464 183.8
[M+CH3COO]- 368.05029 207.6
[M+Na-2H]- 330.01111 170.2
[M]+ 309.03589 185.7
[M]- 309.03699 185.7
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