CID 1122738

Bim5078

Structural Information

Molecular Formula

C₁₄H₁₀ClN₃O₄S

SMILES

CC1=NC2=CC=CC=C2N1S(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C14H10ClN3O4S/c1-9-16-12-4-2-3-5-13(12)17(9)23(21,22)14-8-10(18(19)20)6-7-11(14)15/h2-8H,1H3

InChIKey

DLUVMRPVZILBOE-UHFFFAOYSA-N

Compound name

1-(2-chloro-5-nitrophenyl)sulfonyl-2-methylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 351.00806 Da
Monoisotopic Mass: 3.5
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]+	352.01534	176.6
[M+Na]+	373.99728	187.7
[M-H]-	350.00078	183.4
[M+NH4]+	369.04188	190.4
[M+K]+	389.97122	177.9
[M+H-H2O]+	334.00532	174.2
[M+HCOO]-	396.00626	190.5
[M+CH3COO]-	410.02191	200.8
[M+Na-2H]-	371.98273	183.3
[M]+	351.00751	182.3
[M]-	351.00861	182.3

Literature stripe

literature stripe

Patent stripe

patents stripe