CID 3038016

10021-35-9

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC=C2C(=C1)C(=O)NC(=S)O2
InChI
InChI=1S/C8H5NO2S/c10-7-5-3-1-2-4-6(5)11-8(12)9-7/h1-4H,(H,9,10,12)
InChIKey
XCNLSOGMJQILRA-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

179.0041 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 129.4
[M+Na]+ 201.99332 141.2
[M-H]- 177.99682 133.2
[M+NH4]+ 197.03792 148.4
[M+K]+ 217.96726 137.6
[M+H-H2O]+ 162.00136 123.9
[M+HCOO]- 224.00230 146.5
[M+CH3COO]- 238.01795 143.8
[M+Na-2H]- 199.97877 137.3
[M]+ 179.00355 131.6
[M]- 179.00465 131.6
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

patents stripe