CID 9578505

Methyl 3-(2-ethyl-3-(5-nitro-2-furyl)allylidene)dithiocarbazate

Structural Information

Molecular Formula
C11H13N3O3S2
SMILES
CC/C(=C\C1=CC=C(O1)[N+](=O)[O-])/C=N/NC(=S)SC
InChI
InChI=1S/C11H13N3O3S2/c1-3-8(7-12-13-11(18)19-2)6-9-4-5-10(17-9)14(15)16/h4-7H,3H2,1-2H3,(H,13,18)/b8-6+,12-7+
InChIKey
UYUHWXDUDNHWCQ-ULBORTECSA-N
Compound name
methyl N-[(E)-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]butylidene]amino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.03983 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04711 168.3
[M+Na]+ 322.02905 172.9
[M-H]- 298.03255 173.1
[M+NH4]+ 317.07365 183.3
[M+K]+ 338.00299 165.2
[M+H-H2O]+ 282.03709 165.2
[M+HCOO]- 344.03803 183.5
[M+CH3COO]- 358.05368 198.4
[M+Na-2H]- 320.01450 169.3
[M]+ 299.03928 168.7
[M]- 299.04038 168.7
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.