CID 135499277

Nsc647608

Structural Information

Molecular Formula
C16H18N8O3S2
SMILES
CC1=C(SC(=N1)NNC(=O)C)/C(=N/NC(=S)NN)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H18N8O3S2/c1-9-14(29-16(18-9)23-20-10(2)25)13(21-22-15(28)19-17)7-6-11-4-3-5-12(8-11)24(26)27/h3-8H,17H2,1-2H3,(H,18,23)(H,20,25)(H2,19,22,28)/b7-6+,21-13+
InChIKey
FDKQKUSMOURFJK-XKVYGDKHSA-N
Compound name
1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.09433 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10161 188.6
[M+Na]+ 457.08355 189.2
[M-H]- 433.08705 193.4
[M+NH4]+ 452.12815 195.9
[M+K]+ 473.05749 179.1
[M+H-H2O]+ 417.09159 182.4
[M+HCOO]- 479.09253 205.1
[M+CH3COO]- 493.10818 232.2
[M+Na-2H]- 455.06900 192.2
[M]+ 434.09378 183.7
[M]- 434.09488 183.7
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.