CID 3118095

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

Structural Information

Molecular Formula
C19H20ClNO4
SMILES
CC1(CC2=C(C(C(=C(O2)N)C(=O)OC)C3=CC=CC=C3Cl)C(=O)C1)C
InChI
InChI=1S/C19H20ClNO4/c1-19(2)8-12(22)15-13(9-19)25-17(21)16(18(23)24-3)14(15)10-6-4-5-7-11(10)20/h4-7,14H,8-9,21H2,1-3H3
InChIKey
HMMRCLFTVFPXLF-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1081 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11538 183.0
[M+Na]+ 384.09732 192.3
[M-H]- 360.10082 191.1
[M+NH4]+ 379.14192 198.3
[M+K]+ 400.07126 188.7
[M+H-H2O]+ 344.10536 176.5
[M+HCOO]- 406.10630 196.2
[M+CH3COO]- 420.12195 218.0
[M+Na-2H]- 382.08277 184.3
[M]+ 361.10755 186.1
[M]- 361.10865 186.1
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

No patent data available for this compound.