CID 3041672

54649-05-7

Structural Information

Molecular Formula
C18H15IN4S
SMILES
CC1=C(C2=CC=CC=C2N1)CC3=NNC(=S)N3C4=CC=C(C=C4)I
InChI
InChI=1S/C18H15IN4S/c1-11-15(14-4-2-3-5-16(14)20-11)10-17-21-22-18(24)23(17)13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,22,24)
InChIKey
AJWMIUGKGODHHJ-UHFFFAOYSA-N
Compound name
4-(4-iodophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.00623 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.01351 189.1
[M+Na]+ 468.99545 197.2
[M+NH4]+ 464.04005 192.5
[M+K]+ 484.96939 193.6
[M-H]- 444.99895 187.2
[M+Na-2H]- 466.98090 184.2
[M]+ 446.00568 189.2
[M]- 446.00678 189.2
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.