CID 3071535

Brn 5438412

Structural Information

Molecular Formula
C7H4ClN5O2
SMILES
C(C#N)OC1=NC(=NC(=N1)Cl)OCC#N
InChI
InChI=1S/C7H4ClN5O2/c8-5-11-6(14-3-1-9)13-7(12-5)15-4-2-10/h3-4H2
InChIKey
KTMWJVACBBGZQP-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.00536 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01264 142.3
[M+Na]+ 247.99458 152.1
[M-H]- 223.99808 141.7
[M+NH4]+ 243.03918 151.5
[M+K]+ 263.96852 150.2
[M+H-H2O]+ 208.00262 125.1
[M+HCOO]- 270.00356 150.1
[M+CH3COO]- 284.01921 217.2
[M+Na-2H]- 245.98003 146.4
[M]+ 225.00481 137.2
[M]- 225.00591 137.3
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

No patent data available for this compound.