CID 11789569

Azidomethyl phenyl sulfide

Structural Information

Molecular Formula
C7H7N3S
SMILES
C1=CC=C(C=C1)SCN=[N+]=[N-]
InChI
InChI=1S/C7H7N3S/c8-10-9-6-11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
KIQGRMGPIMCXSC-UHFFFAOYSA-N
Compound name
azidomethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

84
Patents

165.03607 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04335 128.6
[M+Na]+ 188.02529 135.6
[M-H]- 164.02879 134.9
[M+NH4]+ 183.06989 149.5
[M+K]+ 203.99923 128.8
[M+H-H2O]+ 148.03333 126.1
[M+HCOO]- 210.03427 155.0
[M+CH3COO]- 224.04992 179.5
[M+Na-2H]- 186.01074 137.8
[M]+ 165.03552 127.4
[M]- 165.03662 127.4
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