CID 522431

71793-51-6

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])N=C=S
InChI
InChI=1S/C8H6N2O3S/c1-13-8-3-2-6(10(11)12)4-7(8)9-5-14/h2-4H,1H3
InChIKey
QVOHAYVRNBCJDV-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

210.00992 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01720 140.0
[M+Na]+ 232.99914 148.2
[M-H]- 209.00264 145.6
[M+NH4]+ 228.04374 158.9
[M+K]+ 248.97308 141.5
[M+H-H2O]+ 193.00718 137.9
[M+HCOO]- 255.00812 163.4
[M+CH3COO]- 269.02377 182.5
[M+Na-2H]- 230.98459 145.9
[M]+ 210.00937 141.6
[M]- 210.01047 141.6
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