CID 9589554

1h-pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-sulfamoylphenyl)semicarbazone

Structural Information

Molecular Formula

C₁₃H₁₅N₅O₃S

SMILES

CN1C=CC=C1/C=N/NC(=O)NC2=CC=C(C=C2)S(=O)(=O)N

InChI

InChI=1S/C13H15N5O3S/c1-18-8-2-3-11(18)9-15-17-13(19)16-10-4-6-12(7-5-10)22(14,20)21/h2-9H,1H3,(H2,14,20,21)(H2,16,17,19)/b15-9+

InChIKey

PQYYFGBIHKXAFE-OQLLNIDSSA-N

Compound name

1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-3-(4-sulfamoylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 321.08957 Da
Monoisotopic Mass: 0.2
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]+	322.096846	171.0
[M+Na]+	344.078788	177.7
[M-H]-	320.082294	177.9
[M+NH4]+	339.123393	185.2
[M+K]+	360.052728	173.9
[M+H-H2O]+	304.086830	162.4
[M+HCOO]-	366.087771	193.5
[M+CH3COO]-	380.103421	212.2
[M+Na-2H]-	342.064236	174.9
[M]+	321.08902142	172.0
[M]-	321.09011858	172.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.