CID 378492

Nsc661092

Structural Information

Molecular Formula
C16H19ClN6O5S2
SMILES
CC1=CC(=C(C=C1Cl)SCC(=O)O)S(=O)(=O)NC2=NC(=NC(=N2)N)N3CCOCC3
InChI
InChI=1S/C16H19ClN6O5S2/c1-9-6-12(11(7-10(9)17)29-8-13(24)25)30(26,27)22-15-19-14(18)20-16(21-15)23-2-4-28-5-3-23/h6-7H,2-5,8H2,1H3,(H,24,25)(H3,18,19,20,21,22)
InChIKey
AMIWKOQKHREBOX-UHFFFAOYSA-N
Compound name
2-[2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfamoyl]-5-chloro-4-methylphenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0547 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.06198 200.6
[M+Na]+ 497.04392 206.9
[M-H]- 473.04742 203.6
[M+NH4]+ 492.08852 201.6
[M+K]+ 513.01786 200.3
[M+H-H2O]+ 457.05196 192.1
[M+HCOO]- 519.05290 199.7
[M+CH3COO]- 533.06855 231.1
[M+Na-2H]- 495.02937 201.9
[M]+ 474.05415 202.3
[M]- 474.05525 202.3
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.