CID 3832111

1-(isocyanomethyl)-1h-benzotriazole

Structural Information

Molecular Formula
C8H6N4
SMILES
[C-]#[N+]CN1C2=CC=CC=C2N=N1
InChI
InChI=1S/C8H6N4/c1-9-6-12-8-5-3-2-4-7(8)10-11-12/h2-5H,6H2
InChIKey
YZTNZXMSOPEFKC-UHFFFAOYSA-N
Compound name
1-(isocyanomethyl)benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

158.05925 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06653 133.4
[M+Na]+ 181.04847 144.9
[M-H]- 157.05197 131.9
[M+NH4]+ 176.09307 149.8
[M+K]+ 197.02241 135.8
[M+H-H2O]+ 141.05651 122.7
[M+HCOO]- 203.05745 151.3
[M+CH3COO]- 217.07310 180.4
[M+Na-2H]- 179.03392 143.0
[M]+ 158.05870 126.3
[M]- 158.05980 126.3
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