CID 53391

Benzene, 2,4-diisothiocyanato-1-methoxy-

Structural Information

Molecular Formula
C9H6N2OS2
SMILES
COC1=C(C=C(C=C1)N=C=S)N=C=S
InChI
InChI=1S/C9H6N2OS2/c1-12-9-3-2-7(10-5-13)4-8(9)11-6-14/h2-4H,1H3
InChIKey
JOBKGJDSUMJPRT-UHFFFAOYSA-N
Compound name
2,4-diisothiocyanato-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

221.99216 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99944 143.6
[M+Na]+ 244.98138 153.1
[M-H]- 220.98488 150.1
[M+NH4]+ 240.02598 163.5
[M+K]+ 260.95532 147.8
[M+H-H2O]+ 204.98942 136.6
[M+HCOO]- 266.99036 162.4
[M+CH3COO]- 281.00601 194.2
[M+Na-2H]- 242.96683 146.4
[M]+ 221.99161 147.4
[M]- 221.99271 147.4
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