CID 9589502

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

Structural Information

Molecular Formula
C12H14ClN5S
SMILES
CC/C(=N/NC1=NSC(=N)N1C2=CC(=CC=C2)Cl)/C
InChI
InChI=1S/C12H14ClN5S/c1-3-8(2)15-16-12-17-19-11(14)18(12)10-6-4-5-9(13)7-10/h4-7,14H,3H2,1-2H3,(H,16,17)/b14-11?,15-8+
InChIKey
ARZQIJHKICRRFU-GBMQTWKSSA-N
Compound name
N-[(E)-butan-2-ylideneamino]-4-(3-chlorophenyl)-5-imino-1,2,4-thiadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.06586 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07314 166.3
[M+Na]+ 318.05508 175.8
[M-H]- 294.05858 172.7
[M+NH4]+ 313.09968 182.4
[M+K]+ 334.02902 169.5
[M+H-H2O]+ 278.06312 158.2
[M+HCOO]- 340.06406 183.5
[M+CH3COO]- 354.07971 208.0
[M+Na-2H]- 316.04053 168.0
[M]+ 295.06531 169.5
[M]- 295.06641 169.5
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.