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

literature stripe

Patent stripe

patents stripe