CID 640709

2-nitro-1,3-benzothiazole

Structural Information

Molecular Formula
C7H4N2O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O2S/c10-9(11)7-8-5-3-1-2-4-6(5)12-7/h1-4H
InChIKey
NSYKYZBOQLCIHR-UHFFFAOYSA-N
Compound name
2-nitro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

309
Patents

179.99934 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00662 130.4
[M+Na]+ 202.98856 140.8
[M-H]- 178.99206 135.0
[M+NH4]+ 198.03316 151.9
[M+K]+ 218.96250 134.1
[M+H-H2O]+ 162.99660 129.3
[M+HCOO]- 224.99754 152.5
[M+CH3COO]- 239.01319 171.5
[M+Na-2H]- 200.97401 138.8
[M]+ 179.99879 132.2
[M]- 179.99989 132.2
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