CID 2737747

2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile

Structural Information

Molecular Formula
C18H17ClN2O2
SMILES
CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)Cl)C(=O)C1)C
InChI
InChI=1S/C18H17ClN2O2/c1-18(2)7-13(22)16-14(8-18)23-17(21)12(9-20)15(16)10-3-5-11(19)6-4-10/h3-6,15H,7-8,21H2,1-2H3
InChIKey
WDYBCSVEZBEZHB-UHFFFAOYSA-N
Compound name
2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

328.09787 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.105146 179.4
[M+Na]+ 351.087088 192.5
[M-H]- 327.090594 186.1
[M+NH4]+ 346.131693 194.5
[M+K]+ 367.061028 184.1
[M+H-H2O]+ 311.095130 167.0
[M+HCOO]- 373.096071 190.7
[M+CH3COO]- 387.111721 189.4
[M+Na-2H]- 349.072536 181.4
[M]+ 328.09732142 175.2
[M]- 328.09841858 175.2
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