CID 381668

Nsc668496

Structural Information

Molecular Formula
C15H18N4OS
SMILES
C1CCCN(CC1)C(=S)N=NC2=C(NC3=CC=CC=C32)O
InChI
InChI=1S/C15H18N4OS/c20-14-13(11-7-3-4-8-12(11)16-14)17-18-15(21)19-9-5-1-2-6-10-19/h3-4,7-8,16,20H,1-2,5-6,9-10H2
InChIKey
ZYZGXPLWTZLVDT-UHFFFAOYSA-N
Compound name
N-[(2-hydroxy-1H-indol-3-yl)imino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

302.12012 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12740 171.2
[M+Na]+ 325.10934 176.1
[M-H]- 301.11284 177.1
[M+NH4]+ 320.15394 185.3
[M+K]+ 341.08328 175.5
[M+H-H2O]+ 285.11738 162.5
[M+HCOO]- 347.11832 186.4
[M+CH3COO]- 361.13397 180.6
[M+Na-2H]- 323.09479 172.4
[M]+ 302.11957 166.4
[M]- 302.12067 166.4
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

patents stripe