CID 353471

Nsc601851

Structural Information

Molecular Formula
C10H10N4O3
SMILES
COC(=O)NC1=NC2=CC=CC=C2C(=O)NN1
InChI
InChI=1S/C10H10N4O3/c1-17-10(16)12-9-11-7-5-3-2-4-6(7)8(15)13-14-9/h2-5H,1H3,(H,13,15)(H2,11,12,14,16)
InChIKey
ZQUNSLRRUXYQNE-UHFFFAOYSA-N
Compound name
methyl N-(5-oxo-3,4-dihydro-1,3,4-benzotriazepin-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.07529 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08257 149.1
[M+Na]+ 257.06451 155.9
[M-H]- 233.06801 148.9
[M+NH4]+ 252.10911 161.6
[M+K]+ 273.03845 157.1
[M+H-H2O]+ 217.07255 140.4
[M+HCOO]- 279.07349 165.6
[M+CH3COO]- 293.08914 187.8
[M+Na-2H]- 255.04996 155.7
[M]+ 234.07474 143.9
[M]- 234.07584 143.9
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

No patent data available for this compound.