CID 1081838

137352-77-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

CC1=C(C=C(C=C1)N2C=CC=C2)N

InChI

InChI=1S/C11H12N2/c1-9-4-5-10(8-11(9)12)13-6-2-3-7-13/h2-8H,12H2,1H3

InChIKey

NWWCJFJCEIFBAZ-UHFFFAOYSA-N

Compound name

2-methyl-5-pyrrol-1-ylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 172.10005 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	173.107326	135.8
[M+Na]+	195.089268	144.8
[M-H]-	171.092774	141.4
[M+NH4]+	190.133873	156.4
[M+K]+	211.063208	141.2
[M+H-H2O]+	155.097310	128.7
[M+HCOO]-	217.098251	161.2
[M+CH3COO]-	231.113901	149.9
[M+Na-2H]-	193.074716	141.0
[M]+	172.09950142	134.3
[M]-	172.10059858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe