CID 3074318

156338-82-8

Structural Information

Molecular Formula
C22H17ClN4O2S
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N(C2=S)C3=CC=CC=N3)CNC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H17ClN4O2S/c23-15-9-11-16(12-10-15)25-14-18-20(28)26(17-6-2-1-3-7-17)22(30)27(21(18)29)19-8-4-5-13-24-19/h1-13,18,25H,14H2
InChIKey
PRXHIASQQMMDFK-UHFFFAOYSA-N
Compound name
5-[(4-chloroanilino)methyl]-1-phenyl-3-pyridin-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.07608 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.08336 202.9
[M+Na]+ 459.06530 211.5
[M-H]- 435.06880 211.3
[M+NH4]+ 454.10990 208.8
[M+K]+ 475.03924 201.9
[M+H-H2O]+ 419.07334 191.2
[M+HCOO]- 481.07428 211.1
[M+CH3COO]- 495.08993 210.6
[M+Na-2H]- 457.05075 202.3
[M]+ 436.07553 203.3
[M]- 436.07663 203.3
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.