CID 16095206

Schembl13138567

Structural Information

Molecular Formula
C19H18N4O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CN3C2=CC=C3)C#N)C
InChI
InChI=1S/C19H18N4O/c1-14(2)7-11-24-18-12-16(6-5-15(18)13-20)22-19-17-4-3-9-23(17)10-8-21-19/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKey
NTSLJYATYSOLMR-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoxy)-4-(pyrrolo[1,2-a]pyrazin-1-ylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

318.14807 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15535 179.6
[M+Na]+ 341.13729 189.8
[M-H]- 317.14079 182.6
[M+NH4]+ 336.18189 191.8
[M+K]+ 357.11123 181.9
[M+H-H2O]+ 301.14533 163.1
[M+HCOO]- 363.14627 197.7
[M+CH3COO]- 377.16192 188.4
[M+Na-2H]- 339.12274 182.2
[M]+ 318.14752 176.6
[M]- 318.14862 176.6
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