CID 64006

Brn 4340415

Structural Information

Molecular Formula
C20H17ClIN5O2S2
SMILES
CC1=NC2=C(C=C(C=C2)I)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C20H17ClIN5O2S2/c1-11-24-17-7-4-13(22)8-16(17)18(29)27(11)19-25-26-20(31-19)30-10-15(28)9-23-14-5-2-12(21)3-6-14/h2-8,15,23,28H,9-10H2,1H3
InChIKey
UBXSHHJBRMCKML-UHFFFAOYSA-N
Compound name
3-[5-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-6-iodo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.9557 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.96298 204.2
[M+Na]+ 607.94492 209.1
[M-H]- 583.94842 202.5
[M+NH4]+ 602.98952 206.9
[M+K]+ 623.91886 205.5
[M+H-H2O]+ 567.95296 193.0
[M+HCOO]- 629.95390 205.1
[M+CH3COO]- 643.96955 208.5
[M+Na-2H]- 605.93037 194.2
[M]+ 584.95515 209.4
[M]- 584.95625 209.4
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.