CID 6449597

Brn 4256757

Structural Information

Molecular Formula
C11H10N4OS
SMILES
C1=CC=C(C=C1)C(=O)/C=C/SC2=NN=CN2N
InChI
InChI=1S/C11H10N4OS/c12-15-8-13-14-11(15)17-7-6-10(16)9-4-2-1-3-5-9/h1-8H,12H2/b7-6+
InChIKey
WWVDGJKUZJXPDS-VOTSOKGWSA-N
Compound name
(E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.05753 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.06481 153.4
[M+Na]+ 269.04675 162.4
[M-H]- 245.05025 156.4
[M+NH4]+ 264.09135 168.5
[M+K]+ 285.02069 157.4
[M+H-H2O]+ 229.05479 144.9
[M+HCOO]- 291.05573 170.7
[M+CH3COO]- 305.07138 190.7
[M+Na-2H]- 267.03220 155.0
[M]+ 246.05698 154.1
[M]- 246.05808 154.1
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.