CID 68128658

Tert-butyl 2-amino-1h-1,3-benzodiazole-6-carboxylate

Structural Information

Molecular Formula
C12H15N3O2
SMILES
CC(C)(C)OC(=O)C1=CC2=C(C=C1)N=C(N2)N
InChI
InChI=1S/C12H15N3O2/c1-12(2,3)17-10(16)7-4-5-8-9(6-7)15-11(13)14-8/h4-6H,1-3H3,(H3,13,14,15)
InChIKey
SXEIINBWQHDSBT-UHFFFAOYSA-N
Compound name
tert-butyl 2-amino-3H-benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

233.11642 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.12370 153.5
[M+Na]+ 256.10564 162.9
[M-H]- 232.10914 154.6
[M+NH4]+ 251.15024 170.9
[M+K]+ 272.07958 159.5
[M+H-H2O]+ 216.11368 147.0
[M+HCOO]- 278.11462 173.5
[M+CH3COO]- 292.13027 190.0
[M+Na-2H]- 254.09109 158.9
[M]+ 233.11587 154.6
[M]- 233.11697 154.6
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