CID 448912

Rp107

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
InChIKey
PRIGRJPRGZCFAS-UHFFFAOYSA-N
Compound name
4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1158
Patents

267.13718 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 162.6
[M+Na]+ 290.126398 172.6
[M-H]- 266.129904 164.4
[M+NH4]+ 285.171003 176.8
[M+K]+ 306.100338 165.6
[M+H-H2O]+ 250.134440 153.7
[M+HCOO]- 312.135381 181.5
[M+CH3COO]- 326.151031 173.7
[M+Na-2H]- 288.111846 167.7
[M]+ 267.13663142 163.8
[M]- 267.13772858 163.8
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

patents stripe