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

32
Patents

166.02008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.027356 128.0
[M+Na]+ 189.009298 140.1
[M-H]- 165.012804 131.0
[M+NH4]+ 184.053903 150.2
[M+K]+ 204.983238 135.4
[M+H-H2O]+ 149.017340 123.0
[M+HCOO]- 211.018281 148.2
[M+CH3COO]- 225.033931 142.7
[M+Na-2H]- 186.994746 133.4
[M]+ 166.01953142 129.2
[M]- 166.02062858 129.2
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