CID 19249

T(sub 25)

Structural Information

Molecular Formula
C16H16N4O4S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C16H16N4O4S/c1-18-13-12(14(21)19(2)16(18)24)20(9-17-13)7-8-25-11-6-4-3-5-10(11)15(22)23/h3-6,9H,7-8H2,1-2H3,(H,22,23)
InChIKey
FGUYMBLKLYNQMY-UHFFFAOYSA-N
Compound name
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.08923 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09651 182.1
[M+Na]+ 383.07845 195.2
[M-H]- 359.08195 185.4
[M+NH4]+ 378.12305 192.9
[M+K]+ 399.05239 188.9
[M+H-H2O]+ 343.08649 174.0
[M+HCOO]- 405.08743 196.2
[M+CH3COO]- 419.10308 211.8
[M+Na-2H]- 381.06390 181.9
[M]+ 360.08868 190.7
[M]- 360.08978 190.7
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.