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

6
Patents

351.14706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.154336 183.5
[M+Na]+ 374.136278 192.5
[M-H]- 350.139784 193.7
[M+NH4]+ 369.180883 196.9
[M+K]+ 390.110218 190.3
[M+H-H2O]+ 334.144320 174.1
[M+HCOO]- 396.145261 206.8
[M+CH3COO]- 410.160911 221.9
[M+Na-2H]- 372.121726 187.7
[M]+ 351.14651142 191.0
[M]- 351.14760858 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

literature stripe

Patent stripe

patents stripe