CID 396305

Nsc702029

Structural Information

Molecular Formula
C13H12N4O2S
SMILES
CC(CC=O)NC1=NN2C(=O)C3=CC=CC=C3N=C2S1
InChI
InChI=1S/C13H12N4O2S/c1-8(6-7-18)14-12-16-17-11(19)9-4-2-3-5-10(9)15-13(17)20-12/h2-5,7-8H,6H2,1H3,(H,14,16)
InChIKey
GBRQTLLEKUOFPZ-UHFFFAOYSA-N
Compound name
3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.06808 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07536 161.5
[M+Na]+ 311.05730 173.4
[M-H]- 287.06080 164.2
[M+NH4]+ 306.10190 177.8
[M+K]+ 327.03124 168.1
[M+H-H2O]+ 271.06534 154.0
[M+HCOO]- 333.06628 178.5
[M+CH3COO]- 347.08193 173.6
[M+Na-2H]- 309.04275 166.9
[M]+ 288.06753 168.0
[M]- 288.06863 168.0
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.