CID 158638

3-amino-5-nitrobenz[d]isothiazole

Structural Information

Molecular Formula
C7H5N3O2S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=NS2)N
InChI
InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
InChIKey
LDTCWISGJYTXDC-UHFFFAOYSA-N
Compound name
5-nitro-1,2-benzothiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

253
Patents

195.01025 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01753 132.6
[M+Na]+ 217.99947 142.7
[M-H]- 194.00297 136.8
[M+NH4]+ 213.04407 153.0
[M+K]+ 233.97341 135.3
[M+H-H2O]+ 178.00751 131.2
[M+HCOO]- 240.00845 154.8
[M+CH3COO]- 254.02410 176.5
[M+Na-2H]- 215.98492 140.3
[M]+ 195.00970 132.9
[M]- 195.01080 132.9
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