CID 361868

Nsc625188

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
CC(=O)NC1=C2C=CC=C(C2=C(C=C1)SC#N)NC(=O)C
InChI
InChI=1S/C15H13N3O2S/c1-9(19)17-12-6-7-14(21-8-16)15-11(12)4-3-5-13(15)18-10(2)20/h3-7H,1-2H3,(H,17,19)(H,18,20)
InChIKey
UUCQONZKEPLUFP-UHFFFAOYSA-N
Compound name
(4,8-diacetamidonaphthalen-1-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07285 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08013 176.4
[M+Na]+ 322.06207 185.8
[M-H]- 298.06557 180.5
[M+NH4]+ 317.10667 191.0
[M+K]+ 338.03601 180.6
[M+H-H2O]+ 282.07011 163.3
[M+HCOO]- 344.07105 190.6
[M+CH3COO]- 358.08670 217.5
[M+Na-2H]- 320.04752 177.7
[M]+ 299.07230 173.6
[M]- 299.07340 173.6
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.