CID 9589500

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

Structural Information

Molecular Formula
C12H14BrN5S
SMILES
CC/C(=N/NC1=NSC(=N)N1C2=CC=C(C=C2)Br)/C
InChI
InChI=1S/C12H14BrN5S/c1-3-8(2)15-16-12-17-19-11(14)18(12)10-6-4-9(13)5-7-10/h4-7,14H,3H2,1-2H3,(H,16,17)/b14-11?,15-8+
InChIKey
RJUKSKQCWWRXQC-GBMQTWKSSA-N
Compound name
4-(4-bromophenyl)-N-[(E)-butan-2-ylideneamino]-5-imino-1,2,4-thiadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.01532 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.02260 158.2
[M+Na]+ 362.00454 170.2
[M-H]- 338.00804 167.0
[M+NH4]+ 357.04914 175.6
[M+K]+ 377.97848 156.5
[M+H-H2O]+ 322.01258 155.2
[M+HCOO]- 384.01352 177.9
[M+CH3COO]- 398.02917 212.6
[M+Na-2H]- 359.98999 162.7
[M]+ 339.01477 178.1
[M]- 339.01587 178.1
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.