CID 3077016

133280-20-3

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]+ 268.065136 159.4
[M+Na]+ 290.047078 172.9
[M-H]- 266.050584 160.8
[M+NH4]+ 285.091683 172.2
[M+K]+ 306.021018 165.8
[M+H-H2O]+ 250.055120 143.3
[M+HCOO]- 312.056061 172.2
[M+CH3COO]- 326.071711 169.6
[M+Na-2H]- 288.032526 163.6
[M]+ 267.05731142 158.1
[M]- 267.05840858 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.