CID 5271001

Schembl7677281

Structural Information

Molecular Formula
C20H21IN2S
SMILES
CCCN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC=C(C=C3)I
InChI
InChI=1S/C20H21IN2S/c1-3-12-23(2)13-15-4-6-16(7-5-15)19-14-24-20(22-19)17-8-10-18(21)11-9-17/h4-11,14H,3,12-13H2,1-2H3
InChIKey
DJHLFMAHZIIURZ-UHFFFAOYSA-N
Compound name
N-[[4-[2-(4-iodophenyl)-1,3-thiazol-4-yl]phenyl]methyl]-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

448.04703 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.05431 189.7
[M+Na]+ 471.03625 190.4
[M-H]- 447.03975 192.0
[M+NH4]+ 466.08085 199.9
[M+K]+ 487.01019 190.5
[M+H-H2O]+ 431.04429 176.9
[M+HCOO]- 493.04523 204.2
[M+CH3COO]- 507.06088 196.4
[M+Na-2H]- 469.02170 177.4
[M]+ 448.04648 190.7
[M]- 448.04758 190.7
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.