CID 384331

Nsc674015

Structural Information

Molecular Formula
C14H17ClN6O3S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC(=NC(=N2)N)N3CCOCC3
InChI
InChI=1S/C14H17ClN6O3S2/c1-8-6-11(10(25)7-9(8)15)26(22,23)20-13-17-12(16)18-14(19-13)21-2-4-24-5-3-21/h6-7,25H,2-5H2,1H3,(H3,16,17,18,19,20)
InChIKey
XDNRUJLLAXXFLB-UHFFFAOYSA-N
Compound name
N-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0492 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05648 191.0
[M+Na]+ 439.03842 199.9
[M-H]- 415.04192 195.7
[M+NH4]+ 434.08302 195.6
[M+K]+ 455.01236 192.8
[M+H-H2O]+ 399.04646 182.3
[M+HCOO]- 461.04740 192.5
[M+CH3COO]- 475.06305 198.5
[M+Na-2H]- 437.02387 192.8
[M]+ 416.04865 192.2
[M]- 416.04975 192.2
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.