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]+ 361.096506 182.1
[M+Na]+ 383.078448 195.2
[M-H]- 359.081954 185.4
[M+NH4]+ 378.123053 192.9
[M+K]+ 399.052388 188.9
[M+H-H2O]+ 343.086490 174.0
[M+HCOO]- 405.087431 196.2
[M+CH3COO]- 419.103081 211.8
[M+Na-2H]- 381.063896 181.9
[M]+ 360.08868142 190.7
[M]- 360.08977858 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.