CID 9579513

Chembl330925

Structural Information

Molecular Formula
C11H15N5S
SMILES
CC1=NN=C(C=C1)/C(=N/NC(=S)NCC=C)/C
InChI
InChI=1S/C11H15N5S/c1-4-7-12-11(17)16-14-9(3)10-6-5-8(2)13-15-10/h4-6H,1,7H2,2-3H3,(H2,12,16,17)/b14-9+
InChIKey
GXRMZSWJXFXPON-NTEUORMPSA-N
Compound name
1-[(E)-1-(6-methylpyridazin-3-yl)ethylideneamino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.10481 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11209 157.3
[M+Na]+ 272.09403 163.4
[M-H]- 248.09753 159.5
[M+NH4]+ 267.13863 172.2
[M+K]+ 288.06797 159.2
[M+H-H2O]+ 232.10207 148.5
[M+HCOO]- 294.10301 176.2
[M+CH3COO]- 308.11866 202.1
[M+Na-2H]- 270.07948 160.1
[M]+ 249.10426 157.3
[M]- 249.10536 157.3
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.