CID 21298164

352530-05-3

Structural Information

Molecular Formula
C9H7N3S
SMILES
C1=CC2=C(C=C1CC#N)SC(=N2)N
InChI
InChI=1S/C9H7N3S/c10-4-3-6-1-2-7-8(5-6)13-9(11)12-7/h1-2,5H,3H2,(H2,11,12)
InChIKey
KAUYEYJEFMZZGK-UHFFFAOYSA-N
Compound name
2-(2-amino-1,3-benzothiazol-6-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

189.03607 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.043346 144.1
[M+Na]+ 212.025288 157.5
[M-H]- 188.028794 147.5
[M+NH4]+ 207.069893 163.8
[M+K]+ 227.999228 152.2
[M+H-H2O]+ 172.033330 131.5
[M+HCOO]- 234.034271 160.9
[M+CH3COO]- 248.049921 156.5
[M+Na-2H]- 210.010736 148.0
[M]+ 189.03552142 141.6
[M]- 189.03661858 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe