CID 9589497

5-imino-4-(4-methoxyphenyl)-1,2,4-thiadiazolidin-3-one (1-methylpropylidene)hydrazone

Structural Information

Molecular Formula
C13H17N5OS
SMILES
CC/C(=N/NC1=NSC(=N)N1C2=CC=C(C=C2)OC)/C
InChI
InChI=1S/C13H17N5OS/c1-4-9(2)15-16-13-17-20-12(14)18(13)10-5-7-11(19-3)8-6-10/h5-8,14H,4H2,1-3H3,(H,16,17)/b14-12?,15-9+
InChIKey
KJDKSXWAXSBTSF-SLSMLCDKSA-N
Compound name
N-[(E)-butan-2-ylideneamino]-5-imino-4-(4-methoxyphenyl)-1,2,4-thiadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.1154 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12268 165.6
[M+Na]+ 314.10462 173.8
[M-H]- 290.10812 172.0
[M+NH4]+ 309.14922 181.0
[M+K]+ 330.07856 169.5
[M+H-H2O]+ 274.11266 156.6
[M+HCOO]- 336.11360 187.4
[M+CH3COO]- 350.12925 209.5
[M+Na-2H]- 312.09007 167.7
[M]+ 291.11485 168.6
[M]- 291.11595 168.6
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.