CID 149850748

1-(2-azidoethyl)-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C9H8N4S
SMILES
C1=CC(=CC=C1CCN=[N+]=[N-])N=C=S
InChI
InChI=1S/C9H8N4S/c10-13-12-6-5-8-1-3-9(4-2-8)11-7-14/h1-4H,5-6H2
InChIKey
BXCNYXPQAMIWBX-UHFFFAOYSA-N
Compound name
1-(2-azidoethyl)-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

204.04697 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.05425 139.6
[M+Na]+ 227.03619 146.7
[M-H]- 203.03969 147.2
[M+NH4]+ 222.08079 159.4
[M+K]+ 243.01013 138.8
[M+H-H2O]+ 187.04423 136.2
[M+HCOO]- 249.04517 167.9
[M+CH3COO]- 263.06082 191.4
[M+Na-2H]- 225.02164 148.0
[M]+ 204.04642 138.9
[M]- 204.04752 138.9
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