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 176.7
[M+Na]+ 468.99545 182.9
[M-H]- 444.99895 174.8
[M+NH4]+ 464.04005 185.3
[M+K]+ 484.96939 179.5
[M+H-H2O]+ 429.00349 165.6
[M+HCOO]- 491.00443 186.8
[M+CH3COO]- 505.02008 183.7
[M+Na-2H]- 466.98090 165.2
[M]+ 446.00568 176.5
[M]- 446.00678 176.5
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.