CID 5331443

2-naphthaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C12H11N3S
SMILES
C1=CC=C2C=C(C=CC2=C1)/C=N/NC(=S)N
InChI
InChI=1S/C12H11N3S/c13-12(16)15-14-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H3,13,15,16)/b14-8+
InChIKey
YGAUDXIKISOSGC-RIYZIHGNSA-N
Compound name
[(E)-naphthalen-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

229.06737 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.07465 146.5
[M+Na]+ 252.05659 153.6
[M-H]- 228.06009 151.7
[M+NH4]+ 247.10119 165.6
[M+K]+ 268.03053 148.7
[M+H-H2O]+ 212.06463 139.5
[M+HCOO]- 274.06557 167.8
[M+CH3COO]- 288.08122 197.2
[M+Na-2H]- 250.04204 152.6
[M]+ 229.06682 145.5
[M]- 229.06792 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe