CID 3038273

8-nitro-dihydro-1,3-benzoxazine-2-thione-4-one

Structural Information

Molecular Formula
C8H4N2O4S
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])OC(=S)NC2=O
InChI
InChI=1S/C8H4N2O4S/c11-7-4-2-1-3-5(10(12)13)6(4)14-8(15)9-7/h1-3H,(H,9,11,15)
InChIKey
PMKOYZPSGYYYGN-UHFFFAOYSA-N
Compound name
8-nitro-2-sulfanylidene-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.98918 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.99646 138.1
[M+Na]+ 246.97840 148.3
[M-H]- 222.98190 141.8
[M+NH4]+ 242.02300 153.9
[M+K]+ 262.95234 140.7
[M+H-H2O]+ 206.98644 136.4
[M+HCOO]- 268.98738 155.8
[M+CH3COO]- 283.00303 176.9
[M+Na-2H]- 244.96385 147.1
[M]+ 223.98863 138.7
[M]- 223.98973 138.7
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.