CID 3005333

Nsc691835

Structural Information

Molecular Formula
C17H15N5O3S
SMILES
CC1=NNC(=O)C1C2(CC(=NC(=S)N2)C3=CNC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C17H15N5O3S/c1-8-13(14(23)22-21-8)17(15(24)25)6-12(19-16(26)20-17)10-7-18-11-5-3-2-4-9(10)11/h2-5,7,13,18H,6H2,1H3,(H,20,26)(H,22,23)(H,24,25)
InChIKey
OMRBUQCXKBOHFV-UHFFFAOYSA-N
Compound name
4-(1H-indol-3-yl)-6-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-2-sulfanylidene-1,5-dihydropyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08957 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09685 184.7
[M+Na]+ 392.07879 194.9
[M-H]- 368.08229 185.8
[M+NH4]+ 387.12339 194.9
[M+K]+ 408.05273 186.7
[M+H-H2O]+ 352.08683 177.8
[M+HCOO]- 414.08777 191.2
[M+CH3COO]- 428.10342 192.6
[M+Na-2H]- 390.06424 181.7
[M]+ 369.08902 182.4
[M]- 369.09012 182.4
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.