CID 3042981

54906-88-6

Structural Information

Molecular Formula
C15H13IN2O
SMILES
CN1C(=O)CNC(=C2C=CC=C2)C3=C1C=CC(=C3)I
InChI
InChI=1S/C15H13IN2O/c1-18-13-7-6-11(16)8-12(13)15(17-9-14(18)19)10-4-2-3-5-10/h2-8,17H,9H2,1H3
InChIKey
RVWYQAKZBIULMY-UHFFFAOYSA-N
Compound name
5-cyclopenta-2,4-dien-1-ylidene-7-iodo-1-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.00726 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.01454 159.0
[M+Na]+ 386.99648 160.2
[M-H]- 362.99998 157.4
[M+NH4]+ 382.04108 170.2
[M+K]+ 402.97042 163.5
[M+H-H2O]+ 347.00452 148.3
[M+HCOO]- 409.00546 172.1
[M+CH3COO]- 423.02111 166.2
[M+Na-2H]- 384.98193 150.4
[M]+ 364.00671 151.0
[M]- 364.00781 151.0
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.