CID 135429986

Nsc630814

Structural Information

Molecular Formula
C16H16N6O4S
SMILES
COC1=CC(=CC(=C1O)/C=N/NNC(=S)N)N=NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H16N6O4S/c1-26-13-7-10(6-9(14(13)23)8-18-22-21-16(17)27)19-20-12-5-3-2-4-11(12)15(24)25/h2-8,22-23H,1H3,(H,24,25)(H3,17,21,27)/b18-8+,20-19?
InChIKey
IVQPSRLTNYQDCK-YECWJAPZSA-N
Compound name
2-[[3-[(E)-[(carbamothioylamino)hydrazinylidene]methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.09537 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.10265 185.7
[M+Na]+ 411.08459 189.8
[M-H]- 387.08809 193.0
[M+NH4]+ 406.12919 195.6
[M+K]+ 427.05853 186.5
[M+H-H2O]+ 371.09263 175.2
[M+HCOO]- 433.09357 209.7
[M+CH3COO]- 447.10922 235.3
[M+Na-2H]- 409.07004 188.5
[M]+ 388.09482 186.7
[M]- 388.09592 186.7
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.