CID 198098

3-chloro-5-nitro-1,2-benzisothiazole

Structural Information

Molecular Formula
C7H3ClN2O2S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=NS2)Cl
InChI
InChI=1S/C7H3ClN2O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H
InChIKey
JLKBGSBCVBKCBM-UHFFFAOYSA-N
Compound name
3-chloro-5-nitro-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

213.96037 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.96765 137.8
[M+Na]+ 236.94959 149.3
[M-H]- 212.95309 142.3
[M+NH4]+ 231.99419 158.9
[M+K]+ 252.92353 141.1
[M+H-H2O]+ 196.95763 137.7
[M+HCOO]- 258.95857 155.0
[M+CH3COO]- 272.97422 176.5
[M+Na-2H]- 234.93504 144.9
[M]+ 213.95982 141.7
[M]- 213.96092 141.7
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

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