CID 6867167

302917-86-8

Structural Information

Molecular Formula

C₁₇H₁₆BrN₅OS

SMILES

CN(C)C1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br

InChI

InChI=1S/C17H16BrN5OS/c1-23(2)12-5-3-11(4-6-12)10-19-22-17(24)14-9-13(20-21-14)15-7-8-16(18)25-15/h3-10H,1-2H3,(H,20,21)(H,22,24)/b19-10+

InChIKey

OYGGOIVEDRQQKD-VXLYETTFSA-N

Compound name

5-(5-bromothiophen-2-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 417.02588 Da
Monoisotopic Mass: 4.0
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]+	418.033156	180.5
[M+Na]+	440.015098	191.9
[M-H]-	416.018604	193.0
[M+NH4]+	435.059703	196.3
[M+K]+	455.989038	179.1
[M+H-H2O]+	400.023140	177.4
[M+HCOO]-	462.024081	201.6
[M+CH3COO]-	476.039731	193.7
[M+Na-2H]-	438.000546	182.6
[M]+	417.02533142	202.6
[M]-	417.02642858	202.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.