CID 386095

Nsc677697

Structural Information

Molecular Formula
C16H17N3O2S2
SMILES
CC1=C(N(C2=C1C(=NC(=N2)S(=O)C)S(=O)C)C3=CC=CC=C3)C
InChI
InChI=1S/C16H17N3O2S2/c1-10-11(2)19(12-8-6-5-7-9-12)14-13(10)15(22(3)20)18-16(17-14)23(4)21/h5-9H,1-4H3
InChIKey
HDXTYLORMCSYSS-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2,4-bis(methylsulfinyl)-7-phenylpyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.07623 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08351 176.0
[M+Na]+ 370.06545 188.9
[M-H]- 346.06895 181.4
[M+NH4]+ 365.11005 189.9
[M+K]+ 386.03939 182.4
[M+H-H2O]+ 330.07349 169.3
[M+HCOO]- 392.07443 186.2
[M+CH3COO]- 406.09008 187.4
[M+Na-2H]- 368.05090 174.4
[M]+ 347.07568 184.0
[M]- 347.07678 184.0
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.