CID 9589501

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

Structural Information

Molecular Formula
C13H17N5S
SMILES
CC/C(=N/NC1=NSC(=N)N1C2=CC=CC(=C2)C)/C
InChI
InChI=1S/C13H17N5S/c1-4-10(3)15-16-13-17-19-12(14)18(13)11-7-5-6-9(2)8-11/h5-8,14H,4H2,1-3H3,(H,16,17)/b14-12?,15-10+
InChIKey
WZXFTUJUPLBIIA-GZJXCLNASA-N
Compound name
N-[(E)-butan-2-ylideneamino]-5-imino-4-(3-methylphenyl)-1,2,4-thiadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.12045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12773 162.6
[M+Na]+ 298.10967 171.1
[M-H]- 274.11317 169.0
[M+NH4]+ 293.15427 178.7
[M+K]+ 314.08361 166.2
[M+H-H2O]+ 258.11771 153.8
[M+HCOO]- 320.11865 184.2
[M+CH3COO]- 334.13430 207.3
[M+Na-2H]- 296.09512 164.5
[M]+ 275.11990 164.3
[M]- 275.12100 164.3
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.