CID 43451436

2230808-51-0

Structural Information

Molecular Formula
C7H5N3O2S
SMILES
C1=CC2=C(C(=C1N)[N+](=O)[O-])N=CS2
InChI
InChI=1S/C7H5N3O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H,8H2
InChIKey
VIAMARGNYJIAPP-UHFFFAOYSA-N
Compound name
4-nitro-1,3-benzothiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

195.01025 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe