CID 3006715

Schembl8688653

Structural Information

Molecular Formula
C14H11N3S
SMILES
C1=CC=C2C(=C1)NC(=N2)C3NC4=CC=CC=C4S3
InChI
InChI=1S/C14H11N3S/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8,14,17H,(H,15,16)
InChIKey
YKBCYJYJNLLXBF-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-yl)-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

253.06737 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.07465 152.7
[M+Na]+ 276.05659 164.5
[M-H]- 252.06009 156.3
[M+NH4]+ 271.10119 171.3
[M+K]+ 292.03053 157.4
[M+H-H2O]+ 236.06463 146.4
[M+HCOO]- 298.06557 167.3
[M+CH3COO]- 312.08122 164.9
[M+Na-2H]- 274.04204 155.8
[M]+ 253.06682 153.1
[M]- 253.06792 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.