CID 509410

Schembl7484708

Structural Information

Molecular Formula
C18H17IN4O3S
SMILES
COC1=C(C=C(C=C1)CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I)OC
InChI
InChI=1S/C18H17IN4O3S/c1-25-14-8-3-11(9-15(14)26-2)10-20-17-22-23-18(27-17)21-16(24)12-4-6-13(19)7-5-12/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKey
RFBUXQATTLNNSH-UHFFFAOYSA-N
Compound name
N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

496.00662 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.01390 201.3
[M+Na]+ 518.99584 201.6
[M-H]- 494.99934 201.7
[M+NH4]+ 514.04044 207.1
[M+K]+ 534.96978 202.4
[M+H-H2O]+ 479.00388 187.8
[M+HCOO]- 541.00482 215.2
[M+CH3COO]- 555.02047 227.7
[M+Na-2H]- 516.98129 190.1
[M]+ 496.00607 203.1
[M]- 496.00717 203.1
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

patents stripe