CID 3052918

1-thiocoumarin, 4-dipropylamino-3-nitro-

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
CCCN(CCC)C1=C(C(=O)SC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C15H18N2O3S/c1-3-9-16(10-4-2)13-11-7-5-6-8-12(11)21-15(18)14(13)17(19)20/h5-8H,3-4,9-10H2,1-2H3
InChIKey
IWHCRBBRAJTUNV-UHFFFAOYSA-N
Compound name
4-(dipropylamino)-3-nitrothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10382 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.111096 167.1
[M+Na]+ 329.093038 173.3
[M-H]- 305.096544 172.7
[M+NH4]+ 324.137643 183.1
[M+K]+ 345.066978 165.8
[M+H-H2O]+ 289.101080 164.0
[M+HCOO]- 351.102021 186.8
[M+CH3COO]- 365.117671 204.8
[M+Na-2H]- 327.078486 171.6
[M]+ 306.10327142 170.6
[M]- 306.10436858 170.6
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.