CID 370000

Nsc642564

Structural Information

Molecular Formula
C20H20N6O3S
SMILES
CC1=CC=CC=C1NC(=O)CC(=O)NNCC(=O)NC2=NN=C(S2)C3=CC=CC=C3
InChI
InChI=1S/C20H20N6O3S/c1-13-7-5-6-10-15(13)22-16(27)11-17(28)24-21-12-18(29)23-20-26-25-19(30-20)14-8-3-2-4-9-14/h2-10,21H,11-12H2,1H3,(H,22,27)(H,24,28)(H,23,26,29)
InChIKey
AXBFUQATCBRZIX-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-3-oxo-3-[2-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]hydrazinyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13177 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13905 195.6
[M+Na]+ 447.12099 198.8
[M-H]- 423.12449 202.9
[M+NH4]+ 442.16559 203.1
[M+K]+ 463.09493 193.9
[M+H-H2O]+ 407.12903 184.9
[M+HCOO]- 469.12997 214.7
[M+CH3COO]- 483.14562 232.0
[M+Na-2H]- 445.10644 197.4
[M]+ 424.13122 196.4
[M]- 424.13232 196.4
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.