CID 12607098

73437-35-1

Structural Information

Molecular Formula

C₈H₇ClN₂S

SMILES

C1=CC2=C(C=C1Cl)C(=NS2)CN

InChI

InChI=1S/C8H7ClN2S/c9-5-1-2-8-6(3-5)7(4-10)11-12-8/h1-3H,4,10H2

InChIKey

XVGAOHPRNCVUTD-UHFFFAOYSA-N

Compound name

(5-chloro-1,2-benzothiazol-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 198.00185 Da
Monoisotopic Mass: 1.8
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]+	199.00913	136.2
[M+Na]+	220.99107	148.9
[M-H]-	196.99457	140.3
[M+NH4]+	216.03567	158.9
[M+K]+	236.96501	143.4
[M+H-H2O]+	180.99911	131.5
[M+HCOO]-	243.00005	152.6
[M+CH3COO]-	257.01570	150.9
[M+Na-2H]-	218.97652	140.9
[M]+	198.00130	140.7
[M]-	198.00240	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe