CID 1242300

573707-75-2

Structural Information

Molecular Formula
C21H15ClN6S
SMILES
C1=CC=C2C(=C1)NC(=N2)CSC3=NN=C(N3C4=CC=C(C=C4)Cl)C5=CC=NC=C5
InChI
InChI=1S/C21H15ClN6S/c22-15-5-7-16(8-6-15)28-20(14-9-11-23-12-10-14)26-27-21(28)29-13-19-24-17-3-1-2-4-18(17)25-19/h1-12H,13H2,(H,24,25)
InChIKey
VUPGNLRMBKGLDC-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

418.07675 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.08403 194.1
[M+Na]+ 441.06597 207.4
[M-H]- 417.06947 200.7
[M+NH4]+ 436.11057 201.8
[M+K]+ 457.03991 197.0
[M+H-H2O]+ 401.07401 183.1
[M+HCOO]- 463.07495 202.8
[M+CH3COO]- 477.09060 203.2
[M+Na-2H]- 439.05142 193.8
[M]+ 418.07620 199.3
[M]- 418.07730 199.3
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

No patent data available for this compound.