CID 3042147

Methanone, (4-amino-2-methyl-1h-pyrrol-3-yl)phenyl-, monohydrochloride

Structural Information

Molecular Formula
C12H12N2O
SMILES
CC1=C(C(=CN1)N)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O/c1-8-11(10(13)7-14-8)12(15)9-5-3-2-4-6-9/h2-7,14H,13H2,1H3
InChIKey
APPNFPAQYIBGLU-UHFFFAOYSA-N
Compound name
(4-amino-2-methyl-1H-pyrrol-3-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

200.09496 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.102236 143.7
[M+Na]+ 223.084178 151.7
[M-H]- 199.087684 148.0
[M+NH4]+ 218.128783 162.2
[M+K]+ 239.058118 147.4
[M+H-H2O]+ 183.092220 136.7
[M+HCOO]- 245.093161 166.6
[M+CH3COO]- 259.108811 184.5
[M+Na-2H]- 221.069626 146.7
[M]+ 200.09441142 140.7
[M]- 200.09550858 140.7
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

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