CID 3077015

133280-19-0

Structural Information

Molecular Formula
C12H7N5S
SMILES
C1=CC=C(C=C1)N2C3=NC=C(N=C3C=N2)SC#N
InChI
InChI=1S/C12H7N5S/c13-8-18-11-7-14-12-10(16-11)6-15-17(12)9-4-2-1-3-5-9/h1-7H
InChIKey
REKPIWGNQMFMSU-UHFFFAOYSA-N
Compound name
(1-phenylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.04222 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04950 155.8
[M+Na]+ 276.03144 169.7
[M-H]- 252.03494 157.3
[M+NH4]+ 271.07604 169.0
[M+K]+ 292.00538 162.8
[M+H-H2O]+ 236.03948 139.8
[M+HCOO]- 298.04042 168.8
[M+CH3COO]- 312.05607 166.3
[M+Na-2H]- 274.01689 160.3
[M]+ 253.04167 154.2
[M]- 253.04277 154.2
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.