CID 2876205

4-amino-3-nitro-1-thiocoumarin

Structural Information

Molecular Formula
C9H6N2O3S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)S2)[N+](=O)[O-])N
InChI
InChI=1S/C9H6N2O3S/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H,10H2
InChIKey
FKPWQUSJEKXGMN-UHFFFAOYSA-N
Compound name
4-amino-3-nitrothiochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

222.00992 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01720 138.7
[M+Na]+ 244.99914 147.6
[M-H]- 221.00264 143.5
[M+NH4]+ 240.04374 157.3
[M+K]+ 260.97308 139.6
[M+H-H2O]+ 205.00718 137.1
[M+HCOO]- 267.00812 159.4
[M+CH3COO]- 281.02377 182.5
[M+Na-2H]- 242.98459 146.0
[M]+ 222.00937 138.1
[M]- 222.01047 138.1
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

No patent data available for this compound.