CID 468656

Mls000049025

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS

SMILES

CC1=CC=C(N1NC(=O)C2=CC=CS2)C

InChI

InChI=1S/C11H12N2OS/c1-8-5-6-9(2)13(8)12-11(14)10-4-3-7-15-10/h3-7H,1-2H3,(H,12,14)

InChIKey

YHRPLDJZBVUBBP-UHFFFAOYSA-N

Compound name

N-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 220.06703 Da
Monoisotopic Mass: 2.7
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]+	221.07431	148.1
[M+Na]+	243.05625	158.7
[M-H]-	219.05975	155.4
[M+NH4]+	238.10085	169.7
[M+K]+	259.03019	155.5
[M+H-H2O]+	203.06429	141.9
[M+HCOO]-	265.06523	170.6
[M+CH3COO]-	279.08088	187.8
[M+Na-2H]-	241.04170	148.4
[M]+	220.06648	152.4
[M]-	220.06758	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe