CID 135499293

Nsc648588

Structural Information

Molecular Formula
C16H17N7O4S
SMILES
CC1=C(SC(=N1)NNC(=O)C)/C(=N/NC(=O)N)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N7O4S/c1-9-14(28-16(18-9)22-19-10(2)24)13(20-21-15(17)25)8-5-11-3-6-12(7-4-11)23(26)27/h3-8H,1-2H3,(H,18,22)(H,19,24)(H3,17,21,25)/b8-5+,20-13+
InChIKey
DTWUVNOOVCLIDR-IYYWNBDZSA-N
Compound name
[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.10626 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.11354 186.9
[M+Na]+ 426.09548 188.6
[M-H]- 402.09898 193.0
[M+NH4]+ 421.14008 195.7
[M+K]+ 442.06942 180.9
[M+H-H2O]+ 386.10352 181.1
[M+HCOO]- 448.10446 209.1
[M+CH3COO]- 462.12011 226.2
[M+Na-2H]- 424.08093 189.6
[M]+ 403.10571 183.9
[M]- 403.10681 183.9
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.