CID 382814

Nsc670550

Structural Information

Molecular Formula
C16H17N3O4S2
SMILES
CC1=C(N(C2=C1C(=NC(=N2)S(=O)(=O)C)S(=O)(=O)C)C3=CC=CC=C3)C
InChI
InChI=1S/C16H17N3O4S2/c1-10-11(2)19(12-8-6-5-7-9-12)14-13(10)15(24(3,20)21)18-16(17-14)25(4,22)23/h5-9H,1-4H3
InChIKey
XBWWRSWVCDDZLR-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2,4-bis(methylsulfonyl)-7-phenylpyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.06604 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07332 189.4
[M+Na]+ 402.05526 203.0
[M-H]- 378.05876 195.0
[M+NH4]+ 397.09986 201.7
[M+K]+ 418.02920 196.7
[M+H-H2O]+ 362.06330 183.1
[M+HCOO]- 424.06424 199.2
[M+CH3COO]- 438.07989 213.4
[M+Na-2H]- 400.04071 192.0
[M]+ 379.06549 198.4
[M]- 379.06659 198.4
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.