CID 5297382

51323-01-4

Structural Information

Molecular Formula

C₆H₄ClN₃S

SMILES

C1=C(C2=NSN=C2C(=C1)Cl)N

InChI

InChI=1S/C6H4ClN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2

InChIKey

NQOQXUUAJLXBGH-UHFFFAOYSA-N

Compound name

4-chloro-2,1,3-benzothiadiazol-7-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 184.98145 Da
Monoisotopic Mass: 1.7
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]+	185.98873	131.0
[M+Na]+	207.97067	144.6
[M-H]-	183.97417	134.0
[M+NH4]+	203.01527	152.8
[M+K]+	223.94461	139.5
[M+H-H2O]+	167.97871	125.8
[M+HCOO]-	229.97965	146.8
[M+CH3COO]-	243.99530	145.8
[M+Na-2H]-	205.95612	136.6
[M]+	184.98090	135.3
[M]-	184.98200	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe