CID 135499281

Nsc647612

Structural Information

Molecular Formula
C16H17N7O3S2
SMILES
CC1=C(SC(=N1)NNC(=O)C)/C(=N/NC(=S)N)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N7O3S2/c1-9-14(28-16(18-9)22-19-10(2)24)13(20-21-15(17)27)8-5-11-3-6-12(7-4-11)23(25)26/h3-8H,1-2H3,(H,18,22)(H,19,24)(H3,17,21,27)/b8-5+,20-13+
InChIKey
BNIAWKZCZUSMNP-IYYWNBDZSA-N
Compound name
[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.08344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09072 188.5
[M+Na]+ 442.07266 190.1
[M-H]- 418.07616 193.5
[M+NH4]+ 437.11726 196.8
[M+K]+ 458.04660 179.7
[M+H-H2O]+ 402.08070 182.8
[M+HCOO]- 464.08164 204.2
[M+CH3COO]- 478.09729 227.7
[M+Na-2H]- 440.05811 190.7
[M]+ 419.08289 184.4
[M]- 419.08399 184.4
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.