CID 587874

1629-95-4

Structural Information

Molecular Formula
C9H12N2OS
SMILES
CC1(CC2=C(C(=O)C1)SC(=N2)N)C
InChI
InChI=1S/C9H12N2OS/c1-9(2)3-5-7(6(12)4-9)13-8(10)11-5/h3-4H2,1-2H3,(H2,10,11)
InChIKey
KFWIDHVBJCCTNN-UHFFFAOYSA-N
Compound name
2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

45
Patents

196.06703 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07431 139.0
[M+Na]+ 219.05625 149.2
[M-H]- 195.05975 142.4
[M+NH4]+ 214.10085 162.7
[M+K]+ 235.03019 145.9
[M+H-H2O]+ 179.06429 134.4
[M+HCOO]- 241.06523 155.7
[M+CH3COO]- 255.08088 184.1
[M+Na-2H]- 217.04170 141.9
[M]+ 196.06648 139.3
[M]- 196.06758 139.3
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