CID 45077250

157764-05-1

Structural Information

Molecular Formula
C9H5FN2S
SMILES
C1=CC2=C(C=C1F)N=C(S2)CC#N
InChI
InChI=1S/C9H5FN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3H2
InChIKey
XENWBWWEEDAWOZ-UHFFFAOYSA-N
Compound name
2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

192.01575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02303 139.4
[M+Na]+ 215.00497 153.8
[M-H]- 191.00847 142.2
[M+NH4]+ 210.04957 159.6
[M+K]+ 230.97891 148.5
[M+H-H2O]+ 175.01301 126.4
[M+HCOO]- 237.01395 155.3
[M+CH3COO]- 251.02960 152.4
[M+Na-2H]- 212.99042 143.5
[M]+ 192.01520 137.7
[M]- 192.01630 137.7
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