CID 98648

2-benzothiazolesulfenamide

Structural Information

Molecular Formula
C7H6N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SN
InChI
InChI=1S/C7H6N2S2/c8-11-7-9-5-3-1-2-4-6(5)10-7/h1-4H,8H2
InChIKey
GPNLWUFFWOYKLP-UHFFFAOYSA-N
Compound name
S-(1,3-benzothiazol-2-yl)thiohydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6153
Patents

181.99724 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.00452 129.8
[M+Na]+ 204.98646 141.9
[M-H]- 180.98996 133.6
[M+NH4]+ 200.03106 152.2
[M+K]+ 220.96040 137.0
[M+H-H2O]+ 164.99450 124.8
[M+HCOO]- 226.99544 145.6
[M+CH3COO]- 241.01109 144.2
[M+Na-2H]- 202.97191 134.2
[M]+ 181.99669 132.8
[M]- 181.99779 132.8
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