CID 5910128

Xt56t7nh7c

Structural Information

Molecular Formula
C12H13N3OS2
SMILES
CS1(=N/C(=N\C(=S)NCC=C)/C2=CC=CC=C21)=O
InChI
InChI=1S/C12H13N3OS2/c1-3-8-13-12(17)14-11-9-6-4-5-7-10(9)18(2,16)15-11/h3-7H,1,8H2,2H3,(H,13,17)/b14-11-
InChIKey
OQWPFXGJDASRLW-KAMYIIQDSA-N
Compound name
(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.05002 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.05730 158.3
[M+Na]+ 302.03924 168.5
[M-H]- 278.04274 162.9
[M+NH4]+ 297.08384 179.0
[M+K]+ 318.01318 162.6
[M+H-H2O]+ 262.04728 152.6
[M+HCOO]- 324.04822 173.5
[M+CH3COO]- 338.06387 200.3
[M+Na-2H]- 300.02469 161.7
[M]+ 279.04947 162.1
[M]- 279.05057 162.1
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.