CID 135457997

Nsc668296

Structural Information

Molecular Formula
C15H21N3OS
SMILES
C/C(=N\NC(=S)N1CCCCCC1)/C2=CC=CC=C2O
InChI
InChI=1S/C15H21N3OS/c1-12(13-8-4-5-9-14(13)19)16-17-15(20)18-10-6-2-3-7-11-18/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3,(H,17,20)/b16-12+
InChIKey
QSLSNWJKCXWVEE-FOWTUZBSSA-N
Compound name
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.14053 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14781 168.7
[M+Na]+ 314.12975 169.4
[M-H]- 290.13325 173.6
[M+NH4]+ 309.17435 181.1
[M+K]+ 330.10369 170.7
[M+H-H2O]+ 274.13779 160.1
[M+HCOO]- 336.13873 181.9
[M+CH3COO]- 350.15438 204.0
[M+Na-2H]- 312.11520 168.0
[M]+ 291.13998 161.0
[M]- 291.14108 161.0
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.