CID 117462

25380-61-4

Structural Information

Molecular Formula
C7H4ClNS
SMILES
C1=CC2=C(C=NS2)C(=C1)Cl
InChI
InChI=1S/C7H4ClNS/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H
InChIKey
DHLIRMWNYRKKPN-UHFFFAOYSA-N
Compound name
4-chloro-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

168.9753 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.982576 127.4
[M+Na]+ 191.964518 140.6
[M-H]- 167.968024 132.0
[M+NH4]+ 187.009123 151.5
[M+K]+ 207.938458 136.0
[M+H-H2O]+ 151.972560 123.0
[M+HCOO]- 213.973501 143.8
[M+CH3COO]- 227.989151 143.0
[M+Na-2H]- 189.949966 133.6
[M]+ 168.97475142 132.8
[M]- 168.97584858 132.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe