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]+ 307.11110 167.1
[M+Na]+ 329.09304 173.3
[M-H]- 305.09654 172.7
[M+NH4]+ 324.13764 183.1
[M+K]+ 345.06698 165.8
[M+H-H2O]+ 289.10108 164.0
[M+HCOO]- 351.10202 186.8
[M+CH3COO]- 365.11767 204.8
[M+Na-2H]- 327.07849 171.6
[M]+ 306.10327 170.6
[M]- 306.10437 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.