CID 493978

6327-41-9

Structural Information

Molecular Formula
C11H9N3OS
SMILES
CC1=[N+](C(=NC2=CC=CC=C12)CSC#N)[O-]
InChI
InChI=1S/C11H9N3OS/c1-8-9-4-2-3-5-10(9)13-11(14(8)15)6-16-7-12/h2-5H,6H2,1H3
InChIKey
HODITGRKQBVCSQ-UHFFFAOYSA-N
Compound name
(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.04663 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.05391 152.6
[M+Na]+ 254.03585 164.1
[M-H]- 230.03935 153.3
[M+NH4]+ 249.08045 167.1
[M+K]+ 270.00979 154.6
[M+H-H2O]+ 214.04389 143.3
[M+HCOO]- 276.04483 164.6
[M+CH3COO]- 290.06048 193.1
[M+Na-2H]- 252.02130 158.3
[M]+ 231.04608 148.1
[M]- 231.04718 148.1
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