CID 16227660

2-amino-1-(4-hydroxyphenyl)-4,5-dimethyl-1h-pyrrole-3-carbonitrile

Structural Information

Molecular Formula
C13H13N3O
SMILES
CC1=C(N(C(=C1C#N)N)C2=CC=C(C=C2)O)C
InChI
InChI=1S/C13H13N3O/c1-8-9(2)16(13(15)12(8)7-14)10-3-5-11(17)6-4-10/h3-6,17H,15H2,1-2H3
InChIKey
ORLWWXAAGUIXEC-UHFFFAOYSA-N
Compound name
2-amino-1-(4-hydroxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.10587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.113146 154.2
[M+Na]+ 250.095088 166.0
[M-H]- 226.098594 157.8
[M+NH4]+ 245.139693 170.3
[M+K]+ 266.069028 160.6
[M+H-H2O]+ 210.103130 140.6
[M+HCOO]- 272.104071 173.5
[M+CH3COO]- 286.119721 203.5
[M+Na-2H]- 248.080536 155.1
[M]+ 227.10532142 148.6
[M]- 227.10641858 148.6
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

No patent data available for this compound.