CID 4327139

19759-66-1

Structural Information

Molecular Formula
C8H5N3S
SMILES
C1=CC2=C(C=C1C#N)SC(=N2)N
InChI
InChI=1S/C8H5N3S/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H2,10,11)
InChIKey
GDFCZZHSWGWCHP-UHFFFAOYSA-N
Compound name
2-amino-1,3-benzothiazole-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

263
Patents

175.02042 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.02770 140.2
[M+Na]+ 198.00964 154.0
[M-H]- 174.01314 143.8
[M+NH4]+ 193.05424 160.4
[M+K]+ 213.98358 149.0
[M+H-H2O]+ 158.01768 127.9
[M+HCOO]- 220.01862 157.4
[M+CH3COO]- 234.03427 153.1
[M+Na-2H]- 195.99509 144.6
[M]+ 175.01987 137.4
[M]- 175.02097 137.4
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