CID 5272015

Chembl66546

Structural Information

Molecular Formula
C17H17N5S
SMILES
CSCCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H17N5S/c1-23-11-10-21-15-8-4-2-6-13(15)18-17(21)12-22-16-9-5-3-7-14(16)19-20-22/h2-9H,10-12H2,1H3
InChIKey
QDSUTFQETNYJMN-UHFFFAOYSA-N
Compound name
1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

323.12045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12773 174.4
[M+Na]+ 346.10967 188.5
[M-H]- 322.11317 178.5
[M+NH4]+ 341.15427 189.1
[M+K]+ 362.08361 181.4
[M+H-H2O]+ 306.11771 165.6
[M+HCOO]- 368.11865 190.8
[M+CH3COO]- 382.13430 186.2
[M+Na-2H]- 344.09512 177.0
[M]+ 323.11990 182.9
[M]- 323.12100 182.9
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