CID 194577

74261-65-7

Structural Information

Molecular Formula
C7H4N4S
SMILES
C1=CC(=CC=C1N=C=S)N=[N+]=[N-]
InChI
InChI=1S/C7H4N4S/c8-11-10-7-3-1-6(2-4-7)9-5-12/h1-4H
InChIKey
XMPGXADJZXSISQ-UHFFFAOYSA-N
Compound name
1-azido-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

252
Patents

176.01567 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02295 130.4
[M+Na]+ 199.00489 138.4
[M-H]- 175.00839 138.4
[M+NH4]+ 194.04949 151.4
[M+K]+ 214.97883 131.1
[M+H-H2O]+ 159.01293 127.5
[M+HCOO]- 221.01387 159.4
[M+CH3COO]- 235.02952 185.2
[M+Na-2H]- 196.99034 139.9
[M]+ 176.01512 129.1
[M]- 176.01622 129.1
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