CID 86272181

Neurosensor 521

Structural Information

Molecular Formula
C21H21NO4
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H21NO4/c1-4-22(5-2)15-8-11-17-19(12-15)26-21(24)18(13-23)20(17)14-6-9-16(25-3)10-7-14/h6-13H,4-5H2,1-3H3
InChIKey
GOYKALWTTJFRLM-UHFFFAOYSA-N
Compound name
7-(diethylamino)-4-(4-methoxyphenyl)-2-oxochromene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

351.14706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 183.5
[M+Na]+ 374.13628 192.5
[M-H]- 350.13978 193.7
[M+NH4]+ 369.18088 196.9
[M+K]+ 390.11022 190.3
[M+H-H2O]+ 334.14432 174.1
[M+HCOO]- 396.14526 206.8
[M+CH3COO]- 410.16091 221.9
[M+Na-2H]- 372.12173 187.7
[M]+ 351.14651 191.0
[M]- 351.14761 191.0
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

patents stripe