CID 5788436

Nsc660003

Structural Information

Molecular Formula
C12H13N5O5S
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/C=C/NC(=S)NNC(=O)C
InChI
InChI=1S/C12H13N5O5S/c1-7-3-4-10(16(19)20)11(17(21)22)9(7)5-6-13-12(23)15-14-8(2)18/h3-6H,1-2H3,(H,14,18)(H2,13,15,23)/b6-5+
InChIKey
VXJHGCQQFDDNBJ-AATRIKPKSA-N
Compound name
1-acetamido-3-[(E)-2-(6-methyl-2,3-dinitrophenyl)ethenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.06375 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07103 170.2
[M+Na]+ 362.05297 172.4
[M-H]- 338.05647 173.0
[M+NH4]+ 357.09757 221.2
[M+K]+ 378.02691 160.5
[M+H-H2O]+ 322.06101 170.5
[M+HCOO]- 384.06195 229.4
[M+CH3COO]- 398.07760 201.9
[M+Na-2H]- 360.03842 174.6
[M]+ 339.06320 165.2
[M]- 339.06430 165.2
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.