CID 3038270

23611-64-5

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=CC2=C(C=C1)OC(=S)NC2=O
InChI
InChI=1S/C9H7NO2S/c1-5-2-3-7-6(4-5)8(11)10-9(13)12-7/h2-4H,1H3,(H,10,11,13)
InChIKey
KTPCWQGTXJDOJV-UHFFFAOYSA-N
Compound name
6-methyl-2-sulfanylidene-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.01974 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 134.0
[M+Na]+ 216.008958 146.1
[M-H]- 192.012464 137.9
[M+NH4]+ 211.053563 152.6
[M+K]+ 231.982898 142.3
[M+H-H2O]+ 176.017000 128.4
[M+HCOO]- 238.017941 150.6
[M+CH3COO]- 252.033591 148.2
[M+Na-2H]- 213.994406 140.6
[M]+ 193.01919142 136.9
[M]- 193.02028858 136.9
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.