CID 45077046

404901-68-4

Structural Information

Molecular Formula
C7H6N2OS
SMILES
C1=CC2=C(C=C1N)NC(=O)S2
InChI
InChI=1S/C7H6N2OS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)
InChIKey
RNIIVXCSQPGXAF-UHFFFAOYSA-N
Compound name
5-amino-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

166.02008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02736 129.2
[M+Na]+ 189.00930 141.8
[M+NH4]+ 184.05390 138.4
[M+K]+ 204.98324 135.6
[M-H]- 165.01280 131.3
[M+Na-2H]- 186.99475 135.2
[M]+ 166.01953 131.9
[M]- 166.02063 131.9
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

patents stripe