CID 135429988

Nsc630816

Structural Information

Molecular Formula
C16H15N5O4S
SMILES
COC1=CC(=CC(=C1O)/C=N/NC(=S)N)N=NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H15N5O4S/c1-25-13-7-10(6-9(14(13)22)8-18-21-16(17)26)19-20-12-5-3-2-4-11(12)15(23)24/h2-8,22H,1H3,(H,23,24)(H3,17,21,26)/b18-8+,20-19?
InChIKey
MPMCKLGMYHADSU-YECWJAPZSA-N
Compound name
2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.08447 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.09175 183.8
[M+Na]+ 396.07369 188.9
[M-H]- 372.07719 191.4
[M+NH4]+ 391.11829 194.8
[M+K]+ 412.04763 185.3
[M+H-H2O]+ 356.08173 173.8
[M+HCOO]- 418.08267 207.0
[M+CH3COO]- 432.09832 229.7
[M+Na-2H]- 394.05914 185.7
[M]+ 373.08392 185.6
[M]- 373.08502 185.6
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.