CID 3004209

Nsc636110

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
CC1=CC=C(C=C1)NC(=O)CCC2=NNC(=S)O2
InChI
InChI=1S/C12H13N3O2S/c1-8-2-4-9(5-3-8)13-10(16)6-7-11-14-15-12(18)17-11/h2-5H,6-7H2,1H3,(H,13,16)(H,15,18)
InChIKey
KJLLPJHOFKZHDT-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 158.4
[M+Na]+ 286.06207 167.3
[M-H]- 262.06557 162.6
[M+NH4]+ 281.10667 172.7
[M+K]+ 302.03601 163.1
[M+H-H2O]+ 246.07011 150.8
[M+HCOO]- 308.07105 175.1
[M+CH3COO]- 322.08670 192.5
[M+Na-2H]- 284.04752 160.0
[M]+ 263.07230 160.4
[M]- 263.07340 160.4
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.