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

21
Patents

189.03607 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04335 144.1
[M+Na]+ 212.02529 157.5
[M-H]- 188.02879 147.5
[M+NH4]+ 207.06989 163.8
[M+K]+ 227.99923 152.2
[M+H-H2O]+ 172.03333 131.5
[M+HCOO]- 234.03427 160.9
[M+CH3COO]- 248.04992 156.5
[M+Na-2H]- 210.01074 148.0
[M]+ 189.03552 141.6
[M]- 189.03662 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