CID 511643

4,7-benzothiazoledione, 2,5-dimethyl-

Structural Information

Molecular Formula
C9H7NO2S
SMILES
CC1=CC(=O)C2=C(C1=O)N=C(S2)C
InChI
InChI=1S/C9H7NO2S/c1-4-3-6(11)9-7(8(4)12)10-5(2)13-9/h3H,1-2H3
InChIKey
FUHJILFPCUXBFQ-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

193.01974 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 136.6
[M+Na]+ 216.008958 148.9
[M-H]- 192.012464 141.3
[M+NH4]+ 211.053563 159.3
[M+K]+ 231.982898 145.7
[M+H-H2O]+ 176.017000 131.9
[M+HCOO]- 238.017941 154.8
[M+CH3COO]- 252.033591 182.4
[M+Na-2H]- 213.994406 138.8
[M]+ 193.01919142 140.8
[M]- 193.02028858 140.8
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.