CID 81600

7170-77-6

Structural Information

Molecular Formula
C8H5N3S2
SMILES
C1=CC2=C(C=C1SC#N)SC(=N2)N
InChI
InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
InChIKey
FVNSRFMQXKMHTQ-UHFFFAOYSA-N
Compound name
(2-amino-1,3-benzothiazol-6-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

198
Patents

206.9925 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.99978 148.3
[M+Na]+ 229.98172 162.5
[M-H]- 205.98522 152.1
[M+NH4]+ 225.02632 167.8
[M+K]+ 245.95566 157.0
[M+H-H2O]+ 189.98976 136.6
[M+HCOO]- 251.99070 160.2
[M+CH3COO]- 266.00635 160.4
[M+Na-2H]- 227.96717 150.8
[M]+ 206.99195 146.7
[M]- 206.99305 146.7
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

patents stripe