CID 3004444

Nsc655169

Structural Information

Molecular Formula
C11H11NO2S
SMILES
CC1=CC2=C(C(=C1C)C)C(=S)NC(=O)O2
InChI
InChI=1S/C11H11NO2S/c1-5-4-8-9(7(3)6(5)2)10(15)12-11(13)14-8/h4H,1-3H3,(H,12,13,15)
InChIKey
SBRKWOZHWZAQRS-UHFFFAOYSA-N
Compound name
5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.05106 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 142.7
[M+Na]+ 244.04028 155.7
[M-H]- 220.04378 147.0
[M+NH4]+ 239.08488 160.8
[M+K]+ 260.01422 151.4
[M+H-H2O]+ 204.04832 137.2
[M+HCOO]- 266.04926 158.5
[M+CH3COO]- 280.06491 187.2
[M+Na-2H]- 242.02573 147.0
[M]+ 221.05051 147.1
[M]- 221.05161 147.1
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.