CID 24248

7612-96-6

Structural Information

Molecular Formula
C13H9N3S
SMILES
C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H
InChIKey
ZTXNMMXJFVCQPD-UHFFFAOYSA-N
Compound name
(4-isothiocyanatophenyl)-phenyldiazene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

47
Patents

239.05171 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.058986 150.5
[M+Na]+ 262.040928 158.7
[M-H]- 238.044434 161.4
[M+NH4]+ 257.085533 169.6
[M+K]+ 278.014868 154.4
[M+H-H2O]+ 222.048970 141.7
[M+HCOO]- 284.049911 177.9
[M+CH3COO]- 298.065561 202.5
[M+Na-2H]- 260.026376 157.9
[M]+ 239.05116142 152.9
[M]- 239.05225858 152.9
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