CID 384333

Nsc674017

Structural Information

Molecular Formula
C17H21ClN6O2S2
SMILES
CCC1C(C=CN1C2=NC(=NC(=N2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S)N)C
InChI
InChI=1S/C17H21ClN6O2S2/c1-4-12-9(2)5-6-24(12)17-21-15(19)20-16(22-17)23-28(25,26)14-7-10(3)11(18)8-13(14)27/h5-9,12,27H,4H2,1-3H3,(H3,19,20,21,22,23)
InChIKey
LGTLEAFKERXIHY-UHFFFAOYSA-N
Compound name
N-[4-amino-6-(2-ethyl-3-methyl-2,3-dihydropyrrol-1-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

440.0856 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09288 201.8
[M+Na]+ 463.07482 213.0
[M-H]- 439.07832 207.3
[M+NH4]+ 458.11942 209.5
[M+K]+ 479.04876 204.0
[M+H-H2O]+ 423.08286 194.0
[M+HCOO]- 485.08380 206.2
[M+CH3COO]- 499.09945 230.0
[M+Na-2H]- 461.06027 199.2
[M]+ 440.08505 206.8
[M]- 440.08615 206.8
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.