CID 3076377

2-imino-6-(trifluoromethoxy)-3(2h)-benzothiazolepropanenitrile ethanedioate (1:1)

Structural Information

Molecular Formula
C11H8F3N3OS
SMILES
C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCC#N
InChI
InChI=1S/C11H8F3N3OS/c12-11(13,14)18-7-2-3-8-9(6-7)19-10(16)17(8)5-1-4-15/h2-3,6,16H,1,5H2
InChIKey
RDQJABSVWQRUDH-UHFFFAOYSA-N
Compound name
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

287.03403 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04131 161.1
[M+Na]+ 310.02325 174.2
[M-H]- 286.02675 161.1
[M+NH4]+ 305.06785 177.2
[M+K]+ 325.99719 168.6
[M+H-H2O]+ 270.03129 146.0
[M+HCOO]- 332.03223 173.9
[M+CH3COO]- 346.04788 209.7
[M+Na-2H]- 308.00870 163.6
[M]+ 287.03348 157.3
[M]- 287.03458 157.3
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