CID 6869568

303107-04-2

Structural Information

Molecular Formula

C₁₆H₁₃BrN₄OS

SMILES

CC1=CC=C(C=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br

InChI

InChI=1S/C16H13BrN4OS/c1-10-2-4-11(5-3-10)9-18-21-16(22)13-8-12(19-20-13)14-6-7-15(17)23-14/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+

InChIKey

KNLLMAHHYWSGMZ-GIJQJNRQSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 387.99933 Da
Monoisotopic Mass: 4.2
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]+	389.006606	173.4
[M+Na]+	410.988548	186.3
[M-H]-	386.992054	184.9
[M+NH4]+	406.033153	190.3
[M+K]+	426.962488	172.7
[M+H-H2O]+	370.996590	171.5
[M+HCOO]-	432.997531	193.6
[M+CH3COO]-	447.013181	187.2
[M+Na-2H]-	408.973996	175.7
[M]+	387.99878142	194.8
[M]-	387.99987858	194.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.