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]+ 228.11315 154.2
[M+Na]+ 250.09509 166.0
[M-H]- 226.09859 157.8
[M+NH4]+ 245.13969 170.3
[M+K]+ 266.06903 160.6
[M+H-H2O]+ 210.10313 140.6
[M+HCOO]- 272.10407 173.5
[M+CH3COO]- 286.11972 203.5
[M+Na-2H]- 248.08054 155.1
[M]+ 227.10532 148.6
[M]- 227.10642 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.