CID 16072889

Chembl213082

Structural Information

Molecular Formula
C18H19N3O2
SMILES
C1CCC(CC1)N2C3=C(C=C(N3)C(=O)O)N=C2C4=CC=CC=C4
InChI
InChI=1S/C18H19N3O2/c22-18(23)15-11-14-17(20-15)21(13-9-5-2-6-10-13)16(19-14)12-7-3-1-4-8-12/h1,3-4,7-8,11,13,20H,2,5-6,9-10H2,(H,22,23)
InChIKey
MTUQOTPNCUYCLX-UHFFFAOYSA-N
Compound name
3-cyclohexyl-2-phenyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.14774 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15502 171.6
[M+Na]+ 332.13696 178.4
[M-H]- 308.14046 176.2
[M+NH4]+ 327.18156 184.9
[M+K]+ 348.11090 172.2
[M+H-H2O]+ 292.14500 162.4
[M+HCOO]- 354.14594 187.1
[M+CH3COO]- 368.16159 181.2
[M+Na-2H]- 330.12241 170.9
[M]+ 309.14719 167.8
[M]- 309.14829 167.8
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

No patent data available for this compound.