CID 3077016

1-(phenylmethyl)-1h-pyrazolo(3,4-b)pyrazin-5-yl thiocyanate

Structural Information

Molecular Formula
C13H9N5S
SMILES
C1=CC=C(C=C1)CN2C3=NC=C(N=C3C=N2)SC#N
InChI
InChI=1S/C13H9N5S/c14-9-19-12-7-15-13-11(17-12)6-16-18(13)8-10-4-2-1-3-5-10/h1-7H,8H2
InChIKey
WTGYVFDUTYYQNV-UHFFFAOYSA-N
Compound name
(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.05786 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06514 159.4
[M+Na]+ 290.04708 172.9
[M-H]- 266.05058 160.8
[M+NH4]+ 285.09168 172.2
[M+K]+ 306.02102 165.8
[M+H-H2O]+ 250.05512 143.3
[M+HCOO]- 312.05606 172.2
[M+CH3COO]- 326.07171 169.6
[M+Na-2H]- 288.03253 163.6
[M]+ 267.05731 158.1
[M]- 267.05841 158.1
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

No patent data available for this compound.