CID 5046349

154954-02-6

Structural Information

Molecular Formula
C22H12N2OS
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2N=C(O4)C5=CC=C(C=C5)N=C=S
InChI
InChI=1S/C22H12N2OS/c26-13-23-15-11-9-14(10-12-15)22-24-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)25-22/h1-12H
InChIKey
XUKJUVSDNBXHGR-UHFFFAOYSA-N
Compound name
2-(4-isothiocyanatophenyl)phenanthro[9,10-d][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.06705 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07433 180.9
[M+Na]+ 375.05627 194.9
[M-H]- 351.05977 192.5
[M+NH4]+ 370.10087 197.5
[M+K]+ 391.03021 187.8
[M+H-H2O]+ 335.06431 172.6
[M+HCOO]- 397.06525 201.6
[M+CH3COO]- 411.08090 194.0
[M+Na-2H]- 373.04172 188.6
[M]+ 352.06650 188.7
[M]- 352.06760 188.7
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.