CID 21447952

{[(1h-1,3-benzodiazol-2-yl)methyl]sulfanyl}carbonitrile

Structural Information

Molecular Formula
C9H7N3S
SMILES
C1=CC=C2C(=C1)NC(=N2)CSC#N
InChI
InChI=1S/C9H7N3S/c10-6-13-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
InChIKey
NPYHFFYLECPPGJ-UHFFFAOYSA-N
Compound name
1H-benzimidazol-2-ylmethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

189.03607 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.043346 141.8
[M+Na]+ 212.025288 154.7
[M-H]- 188.028794 142.7
[M+NH4]+ 207.069893 159.9
[M+K]+ 227.999228 149.2
[M+H-H2O]+ 172.033330 128.7
[M+HCOO]- 234.034271 155.9
[M+CH3COO]- 248.049921 153.5
[M+Na-2H]- 210.010736 146.4
[M]+ 189.03552142 139.2
[M]- 189.03661858 139.2
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